REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f3k_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLTPRCIIVR HGQTEWSKSG QYTGLTDLPL TPYGEGQXLR TGESVFRNXQ DATA SEQUENCE FLNPDNITYI FTSPRLRARQ TVDLVLKPLS DEQRAKIRVV VDDDLREWEY DATA SEQUENCE GDYEGXLTRE IIELRKSRGL DKERPWNIWR DGCENGETTQ QIGLRLSRAI DATA SEQUENCE ARIQNLHRKH QSEGRASDIX VFAHGHALRY FAAIWFGLGV QKKCETIEEI DATA SEQUENCE QNVKSYDDDT VPYVKLESYR HLVDNPCFLL DAGGIGVLSY AHHNIDEPAL DATA SEQUENCE ELAGPFVSPP E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.684 174.600 0.140 0.000 1.055 3 S CA 0.000 58.242 58.200 0.070 0.000 1.107 3 S CB 0.000 63.243 63.200 0.072 0.000 0.593 4 L N 2.028 123.325 121.223 0.123 0.000 2.525 4 L HA 0.212 4.550 4.340 -0.003 0.000 0.278 4 L C 0.780 177.725 176.870 0.126 0.000 1.218 4 L CA 0.096 55.015 54.840 0.131 0.000 0.878 4 L CB 0.168 42.274 42.059 0.077 0.000 1.127 4 L HN 0.807 nan 8.230 nan 0.000 0.492 5 T N 4.480 119.074 114.554 0.067 0.000 2.902 5 T HA 0.103 4.451 4.350 -0.003 0.000 0.301 5 T C -2.091 172.619 174.700 0.016 0.000 1.012 5 T CA -0.716 61.375 62.100 -0.015 0.000 1.151 5 T CB 0.375 69.111 68.868 -0.220 0.000 0.946 5 T HN 0.365 nan 8.240 nan 0.000 0.542 6 P HA 0.279 nan 4.420 nan 0.000 0.270 6 P C -0.142 177.112 177.300 -0.078 0.000 1.223 6 P CA -0.268 62.743 63.100 -0.149 0.000 0.785 6 P CB 0.622 32.005 31.700 -0.529 0.000 0.923 7 R N 0.450 120.899 120.500 -0.085 0.000 2.771 7 R HA 0.624 4.962 4.340 -0.003 0.000 0.274 7 R C -1.339 175.085 176.300 0.206 0.000 0.987 7 R CA -0.731 55.380 56.100 0.020 0.000 0.908 7 R CB 1.810 32.100 30.300 -0.017 0.000 1.213 7 R HN 0.438 nan 8.270 nan 0.000 0.468 8 C N 4.433 123.760 119.300 0.046 0.000 2.281 8 C HA 0.542 5.000 4.460 -0.003 0.000 0.323 8 C C -0.472 174.412 174.990 -0.176 0.000 1.270 8 C CA -0.591 58.418 59.018 -0.016 0.000 1.559 8 C CB -0.333 27.265 27.740 -0.238 0.000 2.239 8 C HN 0.596 nan 8.230 nan 0.000 0.488 9 I N 8.378 128.884 120.570 -0.107 0.000 2.312 9 I HA 0.337 4.505 4.170 -0.003 0.000 0.290 9 I C 0.385 176.347 176.117 -0.259 0.000 1.008 9 I CA -0.363 60.831 61.300 -0.177 0.000 1.226 9 I CB 0.808 38.735 38.000 -0.121 0.000 1.371 9 I HN 0.642 nan 8.210 nan 0.000 0.468 10 I N 4.848 125.233 120.570 -0.308 0.000 2.359 10 I HA 0.695 4.863 4.170 -0.003 0.000 0.294 10 I C -0.578 175.314 176.117 -0.374 0.000 0.987 10 I CA -0.748 60.335 61.300 -0.363 0.000 1.225 10 I CB 1.790 39.585 38.000 -0.341 0.000 1.366 10 I HN 0.114 nan 8.210 nan 0.000 0.466 11 V N 5.949 125.579 119.914 -0.473 0.000 2.482 11 V HA 0.431 4.549 4.120 -0.003 0.000 0.295 11 V C 0.094 176.004 176.094 -0.305 0.000 1.026 11 V CA -0.597 61.414 62.300 -0.482 0.000 0.856 11 V CB 1.442 32.699 31.823 -0.943 0.000 1.001 11 V HN 0.828 nan 8.190 nan 0.000 0.424 12 R N 3.046 123.424 120.500 -0.205 0.000 2.438 12 R HA 0.335 4.673 4.340 -0.003 0.000 0.287 12 R C 0.382 176.591 176.300 -0.151 0.000 1.077 12 R CA -0.517 55.469 56.100 -0.189 0.000 1.034 12 R CB 0.574 30.757 30.300 -0.194 0.000 0.993 12 R HN 0.990 nan 8.270 nan 0.000 0.459 13 H N 1.354 120.414 119.070 -0.017 0.000 2.913 13 H HA 0.208 4.762 4.556 -0.003 0.000 0.365 13 H C 0.522 175.885 175.328 0.059 0.000 1.155 13 H CA 0.032 56.102 56.048 0.037 0.000 1.417 13 H CB 0.281 30.047 29.762 0.006 0.000 1.386 13 H HN 0.715 nan 8.280 nan 0.000 0.614 14 G N 0.150 109.104 108.800 0.258 0.000 2.588 14 G HA2 0.096 4.054 3.960 -0.003 0.000 0.278 14 G HA3 0.096 4.054 3.960 -0.003 0.000 0.278 14 G C -0.584 174.495 174.900 0.297 0.000 1.307 14 G CA -0.829 44.389 45.100 0.197 0.000 1.016 14 G HN 0.914 nan 8.290 nan 0.000 0.503 15 Q N -0.577 119.365 119.800 0.237 0.000 2.315 15 Q HA 0.236 4.574 4.340 -0.003 0.000 0.289 15 Q C 0.480 176.621 176.000 0.234 0.000 1.044 15 Q CA 0.472 56.430 55.803 0.258 0.000 0.920 15 Q CB 0.277 29.205 28.738 0.316 0.000 1.214 15 Q HN 0.647 nan 8.270 nan 0.000 0.392 16 T N -0.417 114.274 114.554 0.229 0.000 2.910 16 T HA 0.271 4.619 4.350 -0.003 0.000 0.287 16 T C 0.705 175.505 174.700 0.167 0.000 1.050 16 T CA -0.791 61.400 62.100 0.151 0.000 1.011 16 T CB 1.176 70.107 68.868 0.104 0.000 1.195 16 T HN 0.661 nan 8.240 nan 0.000 0.540 17 E N -0.349 119.925 120.200 0.125 0.000 2.110 17 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 17 E C 1.234 178.063 176.600 0.382 0.000 0.988 17 E CA 1.345 57.866 56.400 0.202 0.000 0.804 17 E CB -0.043 29.758 29.700 0.167 0.000 0.745 17 E HN 0.671 nan 8.360 nan 0.000 0.458 18 W N 0.442 121.800 121.300 0.096 0.000 2.523 18 W HA -0.022 4.636 4.660 -0.003 0.000 0.278 18 W C 2.733 179.319 176.519 0.111 0.000 1.236 18 W CA 0.916 58.322 57.345 0.102 0.000 1.306 18 W CB -0.972 28.558 29.460 0.117 0.000 1.101 18 W HN 0.058 nan 8.180 nan 0.000 0.577 19 S N 1.560 117.477 115.700 0.362 0.000 2.382 19 S HA -0.253 4.215 4.470 -0.003 0.000 0.228 19 S C 1.680 176.382 174.600 0.169 0.000 1.027 19 S CA 1.755 60.108 58.200 0.255 0.000 0.991 19 S CB -0.604 62.758 63.200 0.270 0.000 0.823 19 S HN 0.445 nan 8.310 nan 0.000 0.469 20 K N 1.793 122.292 120.400 0.164 0.000 2.217 20 K HA 0.079 4.397 4.320 -0.003 0.000 0.202 20 K C 2.088 178.736 176.600 0.079 0.000 1.051 20 K CA 1.281 57.627 56.287 0.098 0.000 0.952 20 K CB -0.463 32.079 32.500 0.070 0.000 0.736 20 K HN 0.536 nan 8.250 nan 0.000 0.453 21 S N -0.417 115.344 115.700 0.102 0.000 2.524 21 S HA 0.231 4.699 4.470 -0.003 0.000 0.216 21 S C 1.546 176.171 174.600 0.042 0.000 0.987 21 S CA 0.003 58.237 58.200 0.057 0.000 0.909 21 S CB 0.076 63.302 63.200 0.043 0.000 0.781 21 S HN 0.598 nan 8.310 nan 0.000 0.521 22 G N 0.794 109.637 108.800 0.072 0.000 2.141 22 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.242 22 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.242 22 G C -0.224 174.733 174.900 0.094 0.000 0.982 22 G CA -0.047 45.095 45.100 0.070 0.000 0.662 22 G HN 0.595 nan 8.290 nan 0.000 0.527 23 Q N -0.289 119.535 119.800 0.040 0.000 2.313 23 Q HA 0.409 4.748 4.340 -0.003 0.000 0.266 23 Q C -0.309 175.781 176.000 0.150 0.000 0.989 23 Q CA -0.470 55.281 55.803 -0.087 0.000 0.890 23 Q CB 0.578 28.948 28.738 -0.613 0.000 1.200 23 Q HN 0.334 nan 8.270 nan 0.000 0.396 24 Y N 1.597 121.797 120.300 -0.168 0.000 2.496 24 Y HA 0.058 4.607 4.550 -0.003 0.000 0.334 24 Y C 0.344 176.377 175.900 0.222 0.000 1.080 24 Y CA -0.185 57.813 58.100 -0.171 0.000 1.355 24 Y CB 0.605 38.658 38.460 -0.678 0.000 1.193 24 Y HN 0.395 nan 8.280 nan 0.000 0.523 25 T N 3.414 118.334 114.554 0.610 0.000 2.842 25 T HA 0.533 4.881 4.350 -0.003 0.000 0.308 25 T C 0.770 175.852 174.700 0.636 0.000 1.041 25 T CA -0.465 62.065 62.100 0.716 0.000 0.964 25 T CB 1.190 70.395 68.868 0.562 0.000 0.972 25 T HN 0.865 nan 8.240 nan 0.000 0.460 26 G N 1.460 110.595 108.800 0.558 0.000 2.727 26 G HA2 0.308 4.266 3.960 -0.003 0.000 0.212 26 G HA3 0.308 4.266 3.960 -0.003 0.000 0.212 26 G C 1.046 175.992 174.900 0.078 0.000 2.076 26 G CA -0.540 44.698 45.100 0.230 0.000 0.744 26 G HN 0.591 nan 8.290 nan 0.000 0.775 27 L N 1.353 122.627 121.223 0.085 0.000 2.275 27 L HA 0.062 4.400 4.340 -0.003 0.000 0.215 27 L C 1.093 177.988 176.870 0.042 0.000 1.119 27 L CA 0.426 55.291 54.840 0.042 0.000 0.790 27 L CB -0.730 41.355 42.059 0.043 0.000 0.919 27 L HN 0.135 nan 8.230 nan 0.000 0.443 28 T N 0.384 114.985 114.554 0.078 0.000 2.871 28 T HA -0.089 4.259 4.350 -0.003 0.000 0.296 28 T C 0.347 174.990 174.700 -0.094 0.000 0.998 28 T CA 0.206 62.295 62.100 -0.018 0.000 1.162 28 T CB 0.470 69.287 68.868 -0.084 0.000 0.947 28 T HN 0.029 nan 8.240 nan 0.000 0.536 29 D N 3.843 124.183 120.400 -0.099 0.000 3.110 29 D HA 0.195 4.833 4.640 -0.003 0.000 0.254 29 D C 0.212 176.434 176.300 -0.130 0.000 1.283 29 D CA -0.307 53.643 54.000 -0.083 0.000 0.944 29 D CB -0.433 40.341 40.800 -0.043 0.000 1.066 29 D HN 0.461 nan 8.370 nan 0.000 0.496 30 L N 1.964 123.063 121.223 -0.207 0.000 2.485 30 L HA 0.231 4.569 4.340 -0.003 0.000 0.275 30 L C -1.602 175.180 176.870 -0.146 0.000 1.207 30 L CA -1.232 53.465 54.840 -0.238 0.000 0.855 30 L CB 0.286 42.131 42.059 -0.357 0.000 1.114 30 L HN 0.139 nan 8.230 nan 0.000 0.485 31 P HA 0.191 nan 4.420 nan 0.000 0.278 31 P C -0.585 176.692 177.300 -0.040 0.000 1.266 31 P CA -0.672 62.390 63.100 -0.063 0.000 0.807 31 P CB 0.922 32.597 31.700 -0.042 0.000 1.094 32 L N 0.727 121.945 121.223 -0.007 0.000 2.483 32 L HA 0.092 4.430 4.340 -0.003 0.000 0.276 32 L C 1.605 178.503 176.870 0.047 0.000 1.213 32 L CA 0.042 54.906 54.840 0.040 0.000 0.843 32 L CB -0.232 41.858 42.059 0.051 0.000 1.107 32 L HN 0.519 nan 8.230 nan 0.000 0.487 33 T N -0.414 114.192 114.554 0.086 0.000 2.802 33 T HA 0.120 4.468 4.350 -0.003 0.000 0.305 33 T C -1.781 172.976 174.700 0.095 0.000 1.053 33 T CA -1.443 60.715 62.100 0.098 0.000 1.058 33 T CB 0.777 69.732 68.868 0.146 0.000 0.988 33 T HN 0.379 nan 8.240 nan 0.000 0.539 34 P HA -0.134 nan 4.420 nan 0.000 0.215 34 P C 1.201 178.555 177.300 0.091 0.000 1.157 34 P CA 1.106 64.252 63.100 0.077 0.000 0.874 34 P CB -0.218 31.530 31.700 0.081 0.000 0.790 35 Y N 0.482 120.804 120.300 0.037 0.000 2.128 35 Y HA -0.163 4.385 4.550 -0.003 0.000 0.284 35 Y C 2.466 178.394 175.900 0.047 0.000 1.154 35 Y CA 2.190 60.315 58.100 0.040 0.000 1.149 35 Y CB -1.123 37.362 38.460 0.043 0.000 0.976 35 Y HN -0.122 nan 8.280 nan 0.000 0.505 36 G N -0.314 108.564 108.800 0.130 0.000 2.442 36 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.219 36 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.219 36 G C 1.462 176.352 174.900 -0.017 0.000 1.141 36 G CA 1.057 46.199 45.100 0.071 0.000 0.763 36 G HN 0.532 nan 8.290 nan 0.000 0.554 37 E N 0.091 120.284 120.200 -0.011 0.000 2.051 37 E HA -0.074 4.274 4.350 -0.003 0.000 0.192 37 E C 2.810 179.372 176.600 -0.064 0.000 0.991 37 E CA 0.745 57.133 56.400 -0.020 0.000 0.799 37 E CB -0.381 29.316 29.700 -0.006 0.000 0.748 37 E HN 0.392 nan 8.360 nan 0.000 0.449 38 G N 1.319 110.045 108.800 -0.123 0.000 2.418 38 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.217 38 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.217 38 G C 0.971 175.755 174.900 -0.194 0.000 1.158 38 G CA 0.252 45.260 45.100 -0.153 0.000 0.771 38 G HN 0.207 nan 8.290 nan 0.000 0.545 42 R N 0.348 120.844 120.500 -0.007 0.000 2.092 42 R HA -0.063 4.275 4.340 -0.003 0.000 0.231 42 R C 1.809 178.119 176.300 0.017 0.000 1.119 42 R CA 1.971 58.070 56.100 -0.002 0.000 0.970 42 R CB -0.340 29.945 30.300 -0.026 0.000 0.864 42 R HN 0.305 nan 8.270 nan 0.000 0.440 43 T N 0.024 114.591 114.554 0.021 0.000 2.684 43 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 43 T C 1.915 176.641 174.700 0.043 0.000 1.036 43 T CA 1.581 63.699 62.100 0.030 0.000 1.148 43 T CB -0.541 68.345 68.868 0.030 0.000 0.863 43 T HN 0.528 nan 8.240 nan 0.000 0.436 44 G N 1.460 110.316 108.800 0.093 0.000 2.418 44 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.217 44 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.217 44 G C 1.580 176.599 174.900 0.197 0.000 1.158 44 G CA 0.610 45.825 45.100 0.191 0.000 0.771 44 G HN 0.346 nan 8.290 nan 0.000 0.545 45 E N 0.652 120.921 120.200 0.115 0.000 2.058 45 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 45 E C 2.800 179.421 176.600 0.035 0.000 0.997 45 E CA 1.224 57.673 56.400 0.081 0.000 0.801 45 E CB -0.607 29.117 29.700 0.039 0.000 0.746 45 E HN 0.384 nan 8.360 nan 0.000 0.450 46 S N 0.373 116.076 115.700 0.004 0.000 2.356 46 S HA -0.141 4.327 4.470 -0.003 0.000 0.223 46 S C 2.229 176.750 174.600 -0.131 0.000 1.032 46 S CA 1.880 60.052 58.200 -0.046 0.000 1.005 46 S CB -0.287 62.919 63.200 0.008 0.000 0.867 46 S HN 0.201 nan 8.310 nan 0.000 0.449 47 V N -1.554 118.289 119.914 -0.118 0.000 2.548 47 V HA 0.124 4.242 4.120 -0.003 0.000 0.249 47 V C 1.832 177.711 176.094 -0.357 0.000 1.055 47 V CA 1.499 63.656 62.300 -0.238 0.000 1.065 47 V CB -1.056 30.585 31.823 -0.304 0.000 0.681 47 V HN 0.471 nan 8.190 nan 0.000 0.462 48 F N -0.251 119.675 119.950 -0.039 0.000 2.582 48 F HA 0.405 4.929 4.527 -0.004 0.000 0.290 48 F C 2.454 178.210 175.800 -0.073 0.000 1.115 48 F CA 0.339 58.314 58.000 -0.042 0.000 1.445 48 F CB -0.038 38.953 39.000 -0.014 0.000 1.126 48 F HN 0.000 nan 8.300 nan 0.000 0.574 49 R N 0.238 120.788 120.500 0.085 0.000 1.904 49 R HA 0.186 4.525 4.340 -0.003 0.000 0.178 49 R C 0.573 176.835 176.300 -0.064 0.000 1.718 49 R CA 0.453 56.565 56.100 0.021 0.000 1.331 49 R CB -1.024 29.293 30.300 0.028 0.000 1.089 49 R HN 0.268 nan 8.270 nan 0.000 0.479 53 F N -0.098 119.771 119.950 -0.135 0.000 2.558 53 F HA 0.161 4.685 4.527 -0.004 0.000 0.298 53 F C 0.588 176.290 175.800 -0.163 0.000 1.119 53 F CA 0.711 58.614 58.000 -0.162 0.000 1.451 53 F CB 0.329 39.227 39.000 -0.171 0.000 1.091 53 F HN 0.242 nan 8.300 nan 0.000 0.563 54 L N -0.181 121.016 121.223 -0.043 0.000 2.388 54 L HA 0.394 4.733 4.340 -0.003 0.000 0.264 54 L C -0.501 176.441 176.870 0.119 0.000 0.998 54 L CA -0.903 53.910 54.840 -0.046 0.000 0.817 54 L CB 2.035 43.914 42.059 -0.301 0.000 1.338 54 L HN -0.242 nan 8.230 nan 0.000 0.414 55 N N 2.536 121.343 118.700 0.178 0.000 2.443 55 N HA 0.367 5.105 4.740 -0.003 0.000 0.269 55 N C -2.190 173.454 175.510 0.222 0.000 0.985 55 N CA -2.176 50.991 53.050 0.194 0.000 0.921 55 N CB 2.323 40.872 38.487 0.103 0.000 1.195 55 N HN 0.158 nan 8.380 nan 0.000 0.492 56 P HA -0.076 nan 4.420 nan 0.000 0.217 56 P C 0.260 177.593 177.300 0.054 0.000 1.148 56 P CA 1.094 64.251 63.100 0.095 0.000 0.828 56 P CB 0.434 32.080 31.700 -0.090 0.000 0.783 57 D N -1.210 119.216 120.400 0.044 0.000 2.310 57 D HA -0.084 4.554 4.640 -0.003 0.000 0.212 57 D C 1.211 177.532 176.300 0.035 0.000 0.965 57 D CA 0.828 54.842 54.000 0.023 0.000 0.879 57 D CB -0.549 40.262 40.800 0.018 0.000 0.921 57 D HN 0.189 nan 8.370 nan 0.000 0.510 58 N N -0.087 118.653 118.700 0.065 0.000 2.299 58 N HA 0.102 4.840 4.740 -0.003 0.000 0.187 58 N C 0.331 175.900 175.510 0.098 0.000 1.099 58 N CA -0.048 53.045 53.050 0.073 0.000 0.867 58 N CB 1.014 39.550 38.487 0.081 0.000 0.974 58 N HN 0.240 nan 8.380 nan 0.000 0.477 59 I N 1.373 122.007 120.570 0.108 0.000 2.396 59 I HA 0.015 4.183 4.170 -0.003 0.000 0.289 59 I C 1.599 177.766 176.117 0.083 0.000 1.056 59 I CA -0.018 61.362 61.300 0.134 0.000 1.365 59 I CB 1.198 39.293 38.000 0.158 0.000 1.407 59 I HN 0.067 nan 8.210 nan 0.000 0.509 60 T N 2.700 117.337 114.554 0.139 0.000 3.044 60 T HA 0.139 4.488 4.350 -0.003 0.000 0.237 60 T C 0.189 174.865 174.700 -0.040 0.000 1.001 60 T CA 0.350 62.495 62.100 0.074 0.000 1.160 60 T CB 0.068 69.058 68.868 0.202 0.000 0.889 60 T HN 0.323 nan 8.240 nan 0.000 0.442 61 Y N 0.062 120.440 120.300 0.130 0.000 2.512 61 Y HA 0.691 5.238 4.550 -0.005 0.000 0.348 61 Y C -0.702 175.231 175.900 0.054 0.000 0.990 61 Y CA -1.655 56.460 58.100 0.026 0.000 1.033 61 Y CB 1.965 40.443 38.460 0.030 0.000 1.259 61 Y HN 0.111 nan 8.280 nan 0.000 0.461 62 I N 3.660 124.272 120.570 0.069 0.000 2.418 62 I HA 0.321 4.489 4.170 -0.003 0.000 0.287 62 I C -1.315 174.783 176.117 -0.032 0.000 1.008 62 I CA -0.530 60.853 61.300 0.139 0.000 1.104 62 I CB 1.061 39.129 38.000 0.113 0.000 1.264 62 I HN 0.375 nan 8.210 nan 0.000 0.438 63 F N 3.691 123.761 119.950 0.200 0.000 2.421 63 F HA 0.517 5.041 4.527 -0.004 0.000 0.337 63 F C 0.653 176.550 175.800 0.161 0.000 1.105 63 F CA -0.407 57.678 58.000 0.142 0.000 1.049 63 F CB 1.935 40.989 39.000 0.089 0.000 1.139 63 F HN 0.246 nan 8.300 nan 0.000 0.479 64 T N 1.729 116.443 114.554 0.266 0.000 2.893 64 T HA 0.362 4.710 4.350 -0.003 0.000 0.293 64 T C -0.410 174.407 174.700 0.194 0.000 1.027 64 T CA -0.619 61.607 62.100 0.209 0.000 0.988 64 T CB 1.285 70.201 68.868 0.081 0.000 1.043 64 T HN 0.685 nan 8.240 nan 0.000 0.461 65 S N 4.142 119.957 115.700 0.191 0.000 2.558 65 S HA 0.139 4.607 4.470 -0.003 0.000 0.287 65 S C -1.126 173.576 174.600 0.170 0.000 1.321 65 S CA -0.711 57.620 58.200 0.218 0.000 1.048 65 S CB 0.512 63.916 63.200 0.341 0.000 0.844 65 S HN 0.665 nan 8.310 nan 0.000 0.512 66 P HA -0.038 nan 4.420 nan 0.000 0.226 66 P C -0.034 177.323 177.300 0.094 0.000 1.153 66 P CA 0.477 63.641 63.100 0.107 0.000 0.777 66 P CB 0.061 31.816 31.700 0.092 0.000 0.794 67 R N 0.528 121.113 120.500 0.142 0.000 2.570 67 R HA 0.010 4.348 4.340 -0.003 0.000 0.277 67 R C 1.606 177.940 176.300 0.057 0.000 1.039 67 R CA -0.289 55.880 56.100 0.115 0.000 1.065 67 R CB -0.307 30.125 30.300 0.220 0.000 0.964 67 R HN 0.074 nan 8.270 nan 0.000 0.428 68 L N 5.409 126.641 121.223 0.015 0.000 2.021 68 L HA -0.279 4.059 4.340 -0.003 0.000 0.215 68 L C 2.480 179.334 176.870 -0.026 0.000 1.074 68 L CA 2.058 56.891 54.840 -0.012 0.000 0.760 68 L CB -0.371 41.672 42.059 -0.027 0.000 0.889 68 L HN 0.669 nan 8.230 nan 0.000 0.433 69 R N -0.503 119.962 120.500 -0.058 0.000 2.096 69 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 69 R C 2.024 178.305 176.300 -0.032 0.000 1.127 69 R CA 1.432 57.470 56.100 -0.104 0.000 0.968 69 R CB -1.080 29.025 30.300 -0.325 0.000 0.861 69 R HN 0.418 nan 8.270 nan 0.000 0.440 70 A N 1.877 124.686 122.820 -0.019 0.000 1.872 70 A HA -0.051 4.268 4.320 -0.003 0.000 0.214 70 A C 2.275 179.863 177.584 0.008 0.000 1.187 70 A CA 1.018 53.080 52.037 0.042 0.000 0.614 70 A CB -0.353 18.652 19.000 0.009 0.000 0.826 70 A HN 0.325 nan 8.150 nan 0.000 0.442 71 R N -0.424 120.064 120.500 -0.020 0.000 2.096 71 R HA -0.155 4.184 4.340 -0.003 0.000 0.235 71 R C 2.440 178.687 176.300 -0.088 0.000 1.127 71 R CA 1.666 57.724 56.100 -0.070 0.000 0.968 71 R CB -0.364 29.914 30.300 -0.038 0.000 0.861 71 R HN 0.673 nan 8.270 nan 0.000 0.440 72 Q N -0.360 119.413 119.800 -0.045 0.000 2.124 72 Q HA -0.116 4.222 4.340 -0.003 0.000 0.202 72 Q C 1.994 177.977 176.000 -0.029 0.000 0.977 72 Q CA 1.841 57.623 55.803 -0.034 0.000 0.850 72 Q CB -0.055 28.676 28.738 -0.012 0.000 0.901 72 Q HN 0.324 nan 8.270 nan 0.000 0.429 73 T N 0.625 115.184 114.554 0.009 0.000 2.746 73 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 73 T C 2.049 176.713 174.700 -0.059 0.000 1.039 73 T CA 1.216 63.368 62.100 0.086 0.000 1.142 73 T CB -0.271 68.753 68.868 0.260 0.000 0.866 73 T HN 0.046 nan 8.240 nan 0.000 0.444 74 V N 2.210 121.856 119.914 -0.447 0.000 2.252 74 V HA -0.236 3.882 4.120 -0.003 0.000 0.249 74 V C 2.416 178.313 176.094 -0.329 0.000 1.056 74 V CA 1.992 63.777 62.300 -0.858 0.000 1.022 74 V CB -0.612 30.741 31.823 -0.783 0.000 0.641 74 V HN 0.425 nan 8.190 nan 0.000 0.445 75 D N -0.189 120.093 120.400 -0.197 0.000 2.117 75 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 75 D C 2.110 178.380 176.300 -0.051 0.000 0.987 75 D CA 1.249 55.184 54.000 -0.108 0.000 0.829 75 D CB -0.228 40.522 40.800 -0.083 0.000 0.961 75 D HN 0.366 nan 8.370 nan 0.000 0.460 76 L N 0.077 121.287 121.223 -0.022 0.000 2.109 76 L HA -0.087 4.251 4.340 -0.003 0.000 0.207 76 L C 2.500 179.410 176.870 0.068 0.000 1.086 76 L CA 0.407 55.258 54.840 0.019 0.000 0.760 76 L CB -0.255 41.820 42.059 0.026 0.000 0.910 76 L HN -0.086 nan 8.230 nan 0.000 0.437 77 V N 0.206 120.191 119.914 0.119 0.000 2.515 77 V HA -0.230 3.889 4.120 -0.003 0.000 0.250 77 V C 2.092 178.357 176.094 0.284 0.000 1.058 77 V CA 1.372 63.814 62.300 0.237 0.000 1.064 77 V CB -0.291 31.764 31.823 0.386 0.000 0.675 77 V HN 0.380 nan 8.190 nan 0.000 0.461 78 L N -0.633 120.672 121.223 0.136 0.000 2.591 78 L HA 0.059 4.397 4.340 -0.003 0.000 0.228 78 L C 2.281 179.111 176.870 -0.068 0.000 1.133 78 L CA 0.201 55.056 54.840 0.024 0.000 0.880 78 L CB -0.479 41.557 42.059 -0.038 0.000 1.033 78 L HN 0.227 nan 8.230 nan 0.000 0.450 79 K N 0.732 121.123 120.400 -0.015 0.000 2.160 79 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 79 K C -0.396 176.162 176.600 -0.070 0.000 1.047 79 K CA 1.321 57.585 56.287 -0.038 0.000 0.930 79 K CB -1.299 31.196 32.500 -0.008 0.000 0.720 79 K HN 0.329 nan 8.250 nan 0.000 0.450 80 P HA -0.032 nan 4.420 nan 0.000 0.237 80 P C -0.028 177.143 177.300 -0.216 0.000 1.178 80 P CA 0.329 63.362 63.100 -0.112 0.000 0.766 80 P CB 0.113 31.790 31.700 -0.039 0.000 0.876 81 L N -0.326 120.721 121.223 -0.294 0.000 2.439 81 L HA 0.187 4.525 4.340 -0.003 0.000 0.261 81 L C 1.153 177.927 176.870 -0.161 0.000 1.153 81 L CA -0.008 54.664 54.840 -0.279 0.000 0.808 81 L CB 0.110 41.977 42.059 -0.319 0.000 1.126 81 L HN -0.084 nan 8.230 nan 0.000 0.460 82 S N -0.748 114.873 115.700 -0.133 0.000 2.645 82 S HA 0.212 4.681 4.470 -0.003 0.000 0.266 82 S C 0.566 175.113 174.600 -0.088 0.000 1.258 82 S CA -0.648 57.496 58.200 -0.093 0.000 0.990 82 S CB 0.731 63.886 63.200 -0.076 0.000 0.967 82 S HN 0.567 nan 8.310 nan 0.000 0.556 83 D N 0.601 120.959 120.400 -0.069 0.000 2.144 83 D HA -0.112 4.526 4.640 -0.003 0.000 0.199 83 D C 1.752 178.014 176.300 -0.063 0.000 0.984 83 D CA 1.555 55.517 54.000 -0.063 0.000 0.834 83 D CB -0.305 40.465 40.800 -0.050 0.000 0.955 83 D HN 0.867 nan 8.370 nan 0.000 0.465 84 E N 0.427 120.591 120.200 -0.059 0.000 2.072 84 E HA -0.188 4.160 4.350 -0.003 0.000 0.191 84 E C 1.904 178.466 176.600 -0.063 0.000 0.985 84 E CA 0.825 57.192 56.400 -0.055 0.000 0.801 84 E CB 0.115 29.788 29.700 -0.046 0.000 0.750 84 E HN 0.288 nan 8.360 nan 0.000 0.452 85 Q N -0.003 119.751 119.800 -0.076 0.000 2.084 85 Q HA -0.126 4.213 4.340 -0.003 0.000 0.202 85 Q C 2.326 178.271 176.000 -0.091 0.000 0.978 85 Q CA 1.323 57.074 55.803 -0.087 0.000 0.844 85 Q CB -0.056 28.612 28.738 -0.116 0.000 0.898 85 Q HN 0.187 nan 8.270 nan 0.000 0.426 86 R N 0.101 120.544 120.500 -0.096 0.000 2.115 86 R HA -0.058 4.280 4.340 -0.003 0.000 0.230 86 R C 2.186 178.435 176.300 -0.084 0.000 1.111 86 R CA 0.979 57.023 56.100 -0.093 0.000 0.976 86 R CB -0.261 29.984 30.300 -0.092 0.000 0.870 86 R HN 0.192 nan 8.270 nan 0.000 0.445 87 A N 1.190 123.966 122.820 -0.074 0.000 2.070 87 A HA -0.142 4.176 4.320 -0.003 0.000 0.220 87 A C 1.558 179.096 177.584 -0.076 0.000 1.159 87 A CA 1.211 53.207 52.037 -0.068 0.000 0.656 87 A CB -0.074 18.893 19.000 -0.055 0.000 0.800 87 A HN 0.191 nan 8.150 nan 0.000 0.453 88 K N -0.867 119.486 120.400 -0.079 0.000 2.374 88 K HA 0.345 4.663 4.320 -0.003 0.000 0.196 88 K C -0.632 175.899 176.600 -0.114 0.000 1.023 88 K CA 0.069 56.305 56.287 -0.085 0.000 1.103 88 K CB 0.297 32.757 32.500 -0.067 0.000 0.848 88 K HN 0.436 nan 8.250 nan 0.000 0.528 89 I N 1.410 121.906 120.570 -0.123 0.000 2.406 89 I HA 0.242 4.410 4.170 -0.003 0.000 0.290 89 I C -0.277 175.715 176.117 -0.208 0.000 0.999 89 I CA -0.892 60.316 61.300 -0.153 0.000 1.124 89 I CB 1.738 39.685 38.000 -0.089 0.000 1.289 89 I HN -0.128 nan 8.210 nan 0.000 0.441 90 R N 4.681 124.965 120.500 -0.360 0.000 2.308 90 R HA 0.573 4.911 4.340 -0.003 0.000 0.305 90 R C -1.047 175.096 176.300 -0.263 0.000 1.053 90 R CA -0.572 55.307 56.100 -0.369 0.000 0.957 90 R CB 1.597 31.501 30.300 -0.660 0.000 1.022 90 R HN 0.333 nan 8.270 nan 0.000 0.461 91 V N 4.354 124.166 119.914 -0.170 0.000 2.417 91 V HA 0.335 4.453 4.120 -0.003 0.000 0.291 91 V C -0.323 175.697 176.094 -0.122 0.000 1.024 91 V CA -0.728 61.487 62.300 -0.143 0.000 0.861 91 V CB 1.856 33.611 31.823 -0.113 0.000 0.985 91 V HN 0.443 nan 8.190 nan 0.000 0.436 92 V N 5.516 125.322 119.914 -0.181 0.000 2.444 92 V HA 0.417 4.536 4.120 -0.003 0.000 0.294 92 V C -0.129 175.985 176.094 0.033 0.000 1.022 92 V CA -0.729 61.508 62.300 -0.105 0.000 0.850 92 V CB 2.025 33.660 31.823 -0.313 0.000 0.992 92 V HN 0.596 nan 8.190 nan 0.000 0.426 93 V N 3.762 123.739 119.914 0.104 0.000 2.432 93 V HA 0.383 4.502 4.120 -0.003 0.000 0.271 93 V C -0.258 175.974 176.094 0.230 0.000 1.046 93 V CA 0.003 62.390 62.300 0.145 0.000 0.945 93 V CB 1.399 33.284 31.823 0.104 0.000 0.992 93 V HN 0.920 nan 8.190 nan 0.000 0.471 94 D N 3.076 123.625 120.400 0.248 0.000 2.542 94 D HA 0.231 4.869 4.640 -0.003 0.000 0.252 94 D C 0.486 176.909 176.300 0.205 0.000 1.222 94 D CA -0.471 53.695 54.000 0.276 0.000 0.895 94 D CB 1.985 42.959 40.800 0.291 0.000 1.207 94 D HN 0.551 nan 8.370 nan 0.000 0.558 95 D N 1.904 122.412 120.400 0.180 0.000 2.263 95 D HA -0.136 4.503 4.640 -0.003 0.000 0.208 95 D C 0.835 177.196 176.300 0.101 0.000 0.971 95 D CA 0.850 54.923 54.000 0.122 0.000 0.867 95 D CB 0.422 41.276 40.800 0.090 0.000 0.929 95 D HN 0.346 nan 8.370 nan 0.000 0.492 96 D N -0.687 119.785 120.400 0.121 0.000 2.350 96 D HA -0.052 4.586 4.640 -0.003 0.000 0.216 96 D C 1.353 177.704 176.300 0.084 0.000 0.968 96 D CA 0.427 54.475 54.000 0.080 0.000 0.894 96 D CB 0.092 40.945 40.800 0.088 0.000 0.909 96 D HN 0.362 nan 8.370 nan 0.000 0.520 97 L N 0.533 121.832 121.223 0.127 0.000 2.667 97 L HA 0.164 4.502 4.340 -0.003 0.000 0.232 97 L C 1.091 178.088 176.870 0.211 0.000 1.138 97 L CA -0.339 54.597 54.840 0.160 0.000 0.921 97 L CB 0.055 42.214 42.059 0.167 0.000 1.180 97 L HN -0.061 nan 8.230 nan 0.000 0.487 98 R N 0.454 121.037 120.500 0.138 0.000 2.827 98 R HA 0.080 4.418 4.340 -0.003 0.000 0.269 98 R C 0.126 176.418 176.300 -0.013 0.000 1.048 98 R CA -0.538 55.610 56.100 0.081 0.000 1.173 98 R CB 0.563 30.864 30.300 0.003 0.000 1.070 98 R HN -0.147 nan 8.270 nan 0.000 0.498 99 E N 1.135 121.149 120.200 -0.310 0.000 2.408 99 E HA -0.075 4.273 4.350 -0.003 0.000 0.259 99 E C -0.786 175.730 176.600 -0.140 0.000 1.110 99 E CA -0.506 55.773 56.400 -0.202 0.000 0.929 99 E CB 0.413 29.910 29.700 -0.338 0.000 0.971 99 E HN 0.510 nan 8.360 nan 0.000 0.438 100 W N 3.155 124.287 121.300 -0.281 0.000 2.484 100 W HA -0.105 4.554 4.660 -0.003 0.000 0.337 100 W C -0.440 175.666 176.519 -0.688 0.000 1.214 100 W CA 0.522 57.609 57.345 -0.430 0.000 1.296 100 W CB 0.033 29.228 29.460 -0.441 0.000 1.174 100 W HN 0.560 nan 8.180 nan 0.000 0.564 101 E N 5.556 125.716 120.200 -0.066 0.000 2.166 101 E HA -0.054 4.294 4.350 -0.003 0.000 0.279 101 E C 0.025 176.677 176.600 0.087 0.000 1.095 101 E CA -0.162 56.208 56.400 -0.050 0.000 0.888 101 E CB 0.262 29.951 29.700 -0.019 0.000 1.041 101 E HN 0.370 nan 8.360 nan 0.000 0.414 102 Y N 2.388 122.825 120.300 0.229 0.000 2.544 102 Y HA 0.029 4.577 4.550 -0.003 0.000 0.286 102 Y C 1.777 177.645 175.900 -0.053 0.000 1.141 102 Y CA 0.540 58.730 58.100 0.150 0.000 1.299 102 Y CB -0.292 38.317 38.460 0.249 0.000 1.030 102 Y HN 0.853 nan 8.280 nan 0.000 0.543 103 G N 0.853 109.701 108.800 0.081 0.000 2.629 103 G HA2 -0.449 3.509 3.960 -0.003 0.000 0.313 103 G HA3 -0.449 3.509 3.960 -0.003 0.000 0.313 103 G C 0.930 175.768 174.900 -0.103 0.000 1.217 103 G CA 0.847 45.914 45.100 -0.056 0.000 0.994 103 G HN 0.294 nan 8.290 nan 0.000 0.549 104 D N -0.012 120.217 120.400 -0.284 0.000 2.265 104 D HA -0.010 4.628 4.640 -0.003 0.000 0.208 104 D C 1.910 178.186 176.300 -0.039 0.000 0.977 104 D CA 1.496 55.377 54.000 -0.199 0.000 0.871 104 D CB -0.205 40.443 40.800 -0.255 0.000 0.925 104 D HN 0.477 nan 8.370 nan 0.000 0.485 105 Y N 0.315 120.570 120.300 -0.076 0.000 2.457 105 Y HA 0.230 4.778 4.550 -0.003 0.000 0.263 105 Y C 0.681 176.496 175.900 -0.142 0.000 1.164 105 Y CA -0.986 56.992 58.100 -0.204 0.000 1.274 105 Y CB -0.827 37.420 38.460 -0.355 0.000 1.097 105 Y HN -0.164 nan 8.280 nan 0.000 0.523 106 E N 1.409 121.705 120.200 0.161 0.000 2.558 106 E HA 0.352 4.700 4.350 -0.003 0.000 0.255 106 E C 0.929 177.560 176.600 0.052 0.000 0.968 106 E CA 1.117 57.654 56.400 0.228 0.000 0.939 106 E CB -0.063 29.804 29.700 0.278 0.000 0.921 106 E HN 0.552 nan 8.360 nan 0.000 0.477 110 T N -0.451 114.098 114.554 -0.009 0.000 2.665 110 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 110 T C 1.712 176.366 174.700 -0.076 0.000 1.035 110 T CA 2.452 64.560 62.100 0.014 0.000 1.151 110 T CB -0.299 68.692 68.868 0.205 0.000 0.862 110 T HN 0.688 nan 8.240 nan 0.000 0.438 111 R N 1.565 122.031 120.500 -0.058 0.000 2.120 111 R HA -0.029 4.309 4.340 -0.003 0.000 0.234 111 R C 2.002 178.221 176.300 -0.135 0.000 1.123 111 R CA 1.611 57.668 56.100 -0.072 0.000 0.975 111 R CB -0.395 29.877 30.300 -0.046 0.000 0.866 111 R HN 0.432 nan 8.270 nan 0.000 0.446 112 E N 1.099 121.191 120.200 -0.181 0.000 2.107 112 E HA -0.078 4.270 4.350 -0.003 0.000 0.191 112 E C 2.086 178.496 176.600 -0.317 0.000 0.982 112 E CA 1.231 57.502 56.400 -0.216 0.000 0.809 112 E CB -0.121 29.452 29.700 -0.212 0.000 0.756 112 E HN 0.376 nan 8.360 nan 0.000 0.459 113 I N 1.080 121.370 120.570 -0.468 0.000 2.179 113 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 113 I C 2.361 178.089 176.117 -0.650 0.000 1.088 113 I CA 1.134 61.956 61.300 -0.798 0.000 1.357 113 I CB -0.253 37.018 38.000 -1.215 0.000 1.051 113 I HN 0.105 nan 8.210 nan 0.000 0.409 114 I N 0.555 120.894 120.570 -0.385 0.000 2.226 114 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 114 I C 2.640 178.642 176.117 -0.191 0.000 1.100 114 I CA 1.447 62.614 61.300 -0.222 0.000 1.374 114 I CB -0.303 37.657 38.000 -0.067 0.000 1.057 114 I HN 0.243 nan 8.210 nan 0.000 0.413 115 E N 1.276 121.371 120.200 -0.174 0.000 2.077 115 E HA -0.243 4.106 4.350 -0.003 0.000 0.193 115 E C 2.000 178.514 176.600 -0.144 0.000 0.989 115 E CA 1.296 57.617 56.400 -0.132 0.000 0.800 115 E CB -0.328 29.305 29.700 -0.111 0.000 0.746 115 E HN 0.305 nan 8.360 nan 0.000 0.452 116 L N 0.844 121.951 121.223 -0.194 0.000 2.017 116 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 116 L C 2.248 179.023 176.870 -0.158 0.000 1.073 116 L CA 1.921 56.661 54.840 -0.167 0.000 0.745 116 L CB -0.511 41.432 42.059 -0.193 0.000 0.894 116 L HN 0.044 nan 8.230 nan 0.000 0.432 117 R N -0.366 119.990 120.500 -0.240 0.000 2.091 117 R HA -0.211 4.127 4.340 -0.003 0.000 0.238 117 R C 2.379 178.613 176.300 -0.110 0.000 1.136 117 R CA 1.761 57.745 56.100 -0.193 0.000 0.959 117 R CB -0.484 29.632 30.300 -0.308 0.000 0.856 117 R HN 0.410 nan 8.270 nan 0.000 0.437 118 K N 0.990 121.328 120.400 -0.103 0.000 2.063 118 K HA -0.161 4.157 4.320 -0.003 0.000 0.208 118 K C 2.128 178.698 176.600 -0.050 0.000 1.048 118 K CA 1.982 58.233 56.287 -0.061 0.000 0.928 118 K CB -0.110 32.357 32.500 -0.055 0.000 0.713 118 K HN 0.194 nan 8.250 nan 0.000 0.442 119 S N 0.274 115.938 115.700 -0.060 0.000 2.442 119 S HA -0.101 4.367 4.470 -0.003 0.000 0.236 119 S C 1.649 176.227 174.600 -0.037 0.000 1.007 119 S CA 0.708 58.880 58.200 -0.047 0.000 0.965 119 S CB -0.218 62.951 63.200 -0.052 0.000 0.773 119 S HN 0.368 nan 8.310 nan 0.000 0.504 120 R N 0.550 121.025 120.500 -0.041 0.000 2.334 120 R HA 0.294 4.632 4.340 -0.003 0.000 0.220 120 R C 1.413 177.701 176.300 -0.020 0.000 0.917 120 R CA 0.395 56.478 56.100 -0.029 0.000 1.073 120 R CB -0.122 30.160 30.300 -0.030 0.000 1.056 120 R HN 0.586 nan 8.270 nan 0.000 0.506 121 G N 0.971 109.759 108.800 -0.020 0.000 2.143 121 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.249 121 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.249 121 G C 0.070 174.968 174.900 -0.002 0.000 0.981 121 G CA -0.162 44.932 45.100 -0.009 0.000 0.665 121 G HN 0.152 nan 8.290 nan 0.000 0.528 122 L N -0.269 120.949 121.223 -0.008 0.000 2.416 122 L HA 0.542 4.880 4.340 -0.003 0.000 0.262 122 L C 0.784 177.664 176.870 0.017 0.000 1.093 122 L CA -0.319 54.525 54.840 0.007 0.000 0.801 122 L CB 0.637 42.694 42.059 -0.004 0.000 1.191 122 L HN 0.125 nan 8.230 nan 0.000 0.459 123 D N -0.239 120.188 120.400 0.045 0.000 2.870 123 D HA -0.169 4.469 4.640 -0.003 0.000 0.228 123 D C 0.908 177.233 176.300 0.041 0.000 1.147 123 D CA 0.868 54.905 54.000 0.061 0.000 0.757 123 D CB -0.746 40.098 40.800 0.074 0.000 1.091 123 D HN 0.618 nan 8.370 nan 0.000 0.429 124 K N 0.086 120.505 120.400 0.031 0.000 2.155 124 K HA -0.059 4.259 4.320 -0.003 0.000 0.203 124 K C 1.874 178.490 176.600 0.026 0.000 1.052 124 K CA 0.868 57.169 56.287 0.023 0.000 0.948 124 K CB 0.178 32.688 32.500 0.017 0.000 0.728 124 K HN 0.328 nan 8.250 nan 0.000 0.448 125 E N 0.409 120.628 120.200 0.032 0.000 2.216 125 E HA -0.012 4.336 4.350 -0.003 0.000 0.192 125 E C 0.269 176.889 176.600 0.034 0.000 0.973 125 E CA 0.341 56.760 56.400 0.031 0.000 0.851 125 E CB 0.424 30.143 29.700 0.032 0.000 0.804 125 E HN 0.234 nan 8.360 nan 0.000 0.477 126 R N 0.200 120.727 120.500 0.045 0.000 2.690 126 R HA 0.382 4.720 4.340 -0.003 0.000 0.269 126 R C -3.312 173.030 176.300 0.068 0.000 1.037 126 R CA -1.865 54.264 56.100 0.048 0.000 0.877 126 R CB 0.446 30.773 30.300 0.045 0.000 1.255 126 R HN -0.283 nan 8.270 nan 0.000 0.467 127 P HA -0.020 nan 4.420 nan 0.000 0.269 127 P C -0.888 176.499 177.300 0.146 0.000 1.209 127 P CA -0.225 62.935 63.100 0.100 0.000 0.776 127 P CB 0.306 32.049 31.700 0.072 0.000 0.876 128 W N 3.592 124.889 121.300 -0.006 0.000 2.314 128 W HA 0.090 4.748 4.660 -0.003 0.000 0.339 128 W C -0.180 176.348 176.519 0.015 0.000 1.293 128 W CA 0.638 57.979 57.345 -0.006 0.000 1.288 128 W CB -0.198 29.229 29.460 -0.055 0.000 1.186 128 W HN 0.232 nan 8.180 nan 0.000 0.566 129 N N 7.243 125.605 118.700 -0.563 0.000 2.549 129 N HA 0.067 4.806 4.740 -0.003 0.000 0.281 129 N C 0.451 175.501 175.510 -0.766 0.000 1.084 129 N CA -0.454 52.260 53.050 -0.561 0.000 0.862 129 N CB 0.757 39.163 38.487 -0.135 0.000 1.333 129 N HN 0.739 nan 8.380 nan 0.000 0.523 130 I N 2.749 122.574 120.570 -1.241 0.000 2.264 130 I HA -0.181 3.987 4.170 -0.003 0.000 0.248 130 I C 0.890 176.659 176.117 -0.579 0.000 1.111 130 I CA 1.422 62.077 61.300 -1.074 0.000 1.382 130 I CB 0.225 37.373 38.000 -1.420 0.000 1.060 130 I HN 0.557 nan 8.210 nan 0.000 0.418 131 W N 0.518 121.692 121.300 -0.210 0.000 2.392 131 W HA -0.129 4.529 4.660 -0.003 0.000 0.279 131 W C 2.685 179.315 176.519 0.185 0.000 1.225 131 W CA 0.946 58.363 57.345 0.120 0.000 1.233 131 W CB -0.388 29.066 29.460 -0.011 0.000 1.122 131 W HN 0.073 nan 8.180 nan 0.000 0.561 132 R N 0.046 120.699 120.500 0.254 0.000 2.105 132 R HA -0.049 4.290 4.340 -0.003 0.000 0.214 132 R C 1.166 177.593 176.300 0.211 0.000 1.091 132 R CA 1.470 57.696 56.100 0.209 0.000 1.007 132 R CB -0.154 30.220 30.300 0.123 0.000 0.912 132 R HN -0.018 nan 8.270 nan 0.000 0.450 133 D N -0.460 120.040 120.400 0.167 0.000 2.392 133 D HA 0.162 4.800 4.640 -0.003 0.000 0.206 133 D C 0.949 177.447 176.300 0.330 0.000 1.046 133 D CA 0.906 55.050 54.000 0.240 0.000 0.865 133 D CB 0.614 41.599 40.800 0.310 0.000 0.969 133 D HN 0.422 nan 8.370 nan 0.000 0.509 134 G N 0.579 109.594 108.800 0.358 0.000 2.578 134 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.275 134 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.275 134 G C -0.138 175.035 174.900 0.455 0.000 1.271 134 G CA 0.185 45.565 45.100 0.466 0.000 0.941 134 G HN 0.406 nan 8.290 nan 0.000 0.564 135 C N -0.233 119.277 119.300 0.349 0.000 2.498 135 C HA 0.605 5.063 4.460 -0.003 0.000 0.316 135 C C 0.264 175.196 174.990 -0.097 0.000 1.209 135 C CA -0.729 58.369 59.018 0.132 0.000 1.518 135 C CB 1.343 29.118 27.740 0.059 0.000 2.147 135 C HN 0.760 nan 8.230 nan 0.000 0.483 136 E N 1.376 121.358 120.200 -0.363 0.000 2.480 136 E HA 0.006 4.354 4.350 -0.003 0.000 0.258 136 E C 0.381 176.813 176.600 -0.279 0.000 0.984 136 E CA 0.652 56.887 56.400 -0.275 0.000 0.930 136 E CB 0.014 29.558 29.700 -0.260 0.000 0.936 136 E HN 0.762 nan 8.360 nan 0.000 0.466 137 N N 0.859 119.483 118.700 -0.126 0.000 2.753 137 N HA -0.225 4.513 4.740 -0.003 0.000 0.251 137 N C 0.030 175.503 175.510 -0.062 0.000 1.097 137 N CA 0.569 53.568 53.050 -0.085 0.000 0.786 137 N CB -0.536 37.895 38.487 -0.092 0.000 1.137 137 N HN 0.597 nan 8.380 nan 0.000 0.566 138 G N -0.405 108.371 108.800 -0.040 0.000 3.262 138 G HA2 0.528 4.486 3.960 -0.003 0.000 0.229 138 G HA3 0.528 4.486 3.960 -0.003 0.000 0.229 138 G C -1.018 173.939 174.900 0.095 0.000 1.280 138 G CA -0.588 44.535 45.100 0.037 0.000 0.951 138 G HN 0.132 nan 8.290 nan 0.000 0.589 139 E N 0.424 120.731 120.200 0.179 0.000 2.354 139 E HA 0.368 4.716 4.350 -0.003 0.000 0.269 139 E C 0.473 177.233 176.600 0.266 0.000 1.036 139 E CA -0.148 56.309 56.400 0.095 0.000 0.876 139 E CB 1.019 30.602 29.700 -0.195 0.000 1.009 139 E HN 0.555 nan 8.360 nan 0.000 0.416 140 T N -0.481 114.140 114.554 0.113 0.000 2.828 140 T HA 0.006 4.354 4.350 -0.003 0.000 0.290 140 T C 1.244 176.007 174.700 0.104 0.000 1.019 140 T CA -0.450 61.750 62.100 0.166 0.000 1.031 140 T CB 1.453 70.364 68.868 0.072 0.000 1.001 140 T HN 0.421 nan 8.240 nan 0.000 0.531 141 T N -0.102 114.605 114.554 0.255 0.000 2.788 141 T HA -0.128 4.221 4.350 -0.003 0.000 0.268 141 T C 2.001 176.719 174.700 0.031 0.000 1.044 141 T CA 1.642 63.879 62.100 0.228 0.000 1.139 141 T CB -0.506 68.672 68.868 0.515 0.000 0.867 141 T HN 0.693 nan 8.240 nan 0.000 0.454 142 Q N 0.097 119.854 119.800 -0.072 0.000 2.124 142 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 142 Q C 2.537 178.482 176.000 -0.091 0.000 0.977 142 Q CA 1.548 57.282 55.803 -0.114 0.000 0.850 142 Q CB -0.115 28.528 28.738 -0.158 0.000 0.901 142 Q HN 0.647 nan 8.270 nan 0.000 0.429 143 Q N 0.332 120.030 119.800 -0.171 0.000 2.050 143 Q HA -0.140 4.199 4.340 -0.003 0.000 0.202 143 Q C 2.124 177.914 176.000 -0.349 0.000 0.980 143 Q CA 1.194 56.853 55.803 -0.240 0.000 0.840 143 Q CB -0.118 28.499 28.738 -0.201 0.000 0.898 143 Q HN 0.427 nan 8.270 nan 0.000 0.424 144 I N 0.082 120.330 120.570 -0.537 0.000 2.252 144 I HA -0.144 4.024 4.170 -0.003 0.000 0.245 144 I C 2.024 177.767 176.117 -0.624 0.000 1.102 144 I CA 1.342 62.205 61.300 -0.728 0.000 1.385 144 I CB -0.341 36.908 38.000 -1.251 0.000 1.064 144 I HN 0.220 nan 8.210 nan 0.000 0.414 145 G N 1.153 109.669 108.800 -0.473 0.000 2.440 145 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.218 145 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.218 145 G C 1.578 176.499 174.900 0.035 0.000 1.154 145 G CA 1.118 46.194 45.100 -0.039 0.000 0.767 145 G HN 0.433 nan 8.290 nan 0.000 0.552 146 L N 1.595 122.721 121.223 -0.161 0.000 1.994 146 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 146 L C 3.067 179.796 176.870 -0.234 0.000 1.071 146 L CA 2.516 57.087 54.840 -0.448 0.000 0.745 146 L CB -0.615 40.955 42.059 -0.815 0.000 0.892 146 L HN 0.436 nan 8.230 nan 0.000 0.431 147 R N -0.464 119.912 120.500 -0.207 0.000 2.092 147 R HA -0.127 4.211 4.340 -0.003 0.000 0.231 147 R C 2.162 178.425 176.300 -0.060 0.000 1.119 147 R CA 1.842 57.872 56.100 -0.118 0.000 0.970 147 R CB -1.107 29.126 30.300 -0.111 0.000 0.864 147 R HN 0.429 nan 8.270 nan 0.000 0.440 148 L N 1.227 122.409 121.223 -0.068 0.000 2.093 148 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 148 L C 2.499 179.354 176.870 -0.025 0.000 1.085 148 L CA 1.237 56.095 54.840 0.030 0.000 0.755 148 L CB -0.416 41.683 42.059 0.068 0.000 0.904 148 L HN 0.234 nan 8.230 nan 0.000 0.435 149 S N -0.300 115.381 115.700 -0.032 0.000 2.370 149 S HA -0.163 4.305 4.470 -0.003 0.000 0.226 149 S C 2.061 176.608 174.600 -0.088 0.000 1.033 149 S CA 1.181 59.355 58.200 -0.044 0.000 1.011 149 S CB -0.202 63.033 63.200 0.058 0.000 0.852 149 S HN 0.370 nan 8.310 nan 0.000 0.457 150 R N 1.068 121.519 120.500 -0.083 0.000 2.073 150 R HA -0.031 4.307 4.340 -0.003 0.000 0.234 150 R C 2.626 178.849 176.300 -0.128 0.000 1.134 150 R CA 1.326 57.359 56.100 -0.112 0.000 0.952 150 R CB -0.551 29.715 30.300 -0.057 0.000 0.850 150 R HN 0.414 nan 8.270 nan 0.000 0.433 151 A N 1.345 124.117 122.820 -0.079 0.000 1.902 151 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 151 A C 2.178 179.682 177.584 -0.133 0.000 1.181 151 A CA 1.186 53.154 52.037 -0.114 0.000 0.623 151 A CB -0.503 18.512 19.000 0.025 0.000 0.818 151 A HN 0.179 nan 8.150 nan 0.000 0.443 152 I N -0.185 120.314 120.570 -0.118 0.000 2.163 152 I HA -0.329 3.839 4.170 -0.003 0.000 0.243 152 I C 2.988 178.994 176.117 -0.186 0.000 1.085 152 I CA 1.152 62.350 61.300 -0.171 0.000 1.347 152 I CB -0.351 37.442 38.000 -0.345 0.000 1.044 152 I HN 0.377 nan 8.210 nan 0.000 0.408 153 A N 0.733 123.435 122.820 -0.197 0.000 1.908 153 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 153 A C 2.392 179.858 177.584 -0.196 0.000 1.181 153 A CA 1.583 53.504 52.037 -0.193 0.000 0.627 153 A CB -0.577 18.310 19.000 -0.189 0.000 0.818 153 A HN 0.332 nan 8.150 nan 0.000 0.445 154 R N -0.749 119.614 120.500 -0.228 0.000 2.075 154 R HA -0.023 4.315 4.340 -0.003 0.000 0.232 154 R C 2.015 178.157 176.300 -0.264 0.000 1.126 154 R CA 1.552 57.503 56.100 -0.248 0.000 0.963 154 R CB -0.455 29.655 30.300 -0.315 0.000 0.858 154 R HN 0.576 nan 8.270 nan 0.000 0.435 155 I N 0.888 121.286 120.570 -0.286 0.000 2.202 155 I HA -0.285 3.883 4.170 -0.003 0.000 0.242 155 I C 2.372 178.352 176.117 -0.228 0.000 1.091 155 I CA 1.431 62.572 61.300 -0.265 0.000 1.368 155 I CB -0.219 37.713 38.000 -0.114 0.000 1.058 155 I HN 0.219 nan 8.210 nan 0.000 0.410 156 Q N 0.117 119.864 119.800 -0.089 0.000 2.167 156 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 156 Q C 1.907 177.885 176.000 -0.036 0.000 0.970 156 Q CA 1.557 57.377 55.803 0.027 0.000 0.855 156 Q CB -0.281 28.423 28.738 -0.057 0.000 0.911 156 Q HN 0.440 nan 8.270 nan 0.000 0.438 157 N N 0.873 119.509 118.700 -0.107 0.000 2.120 157 N HA -0.131 4.607 4.740 -0.003 0.000 0.188 157 N C 1.579 177.006 175.510 -0.138 0.000 1.024 157 N CA 1.006 53.991 53.050 -0.108 0.000 0.852 157 N CB -0.114 38.306 38.487 -0.113 0.000 1.003 157 N HN 0.148 nan 8.380 nan 0.000 0.424 158 L N -0.629 120.469 121.223 -0.208 0.000 2.017 158 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 158 L C 2.118 178.760 176.870 -0.381 0.000 1.073 158 L CA 1.351 55.971 54.840 -0.366 0.000 0.745 158 L CB -0.664 41.160 42.059 -0.391 0.000 0.894 158 L HN 0.416 nan 8.230 nan 0.000 0.432 159 H N -0.959 118.031 119.070 -0.133 0.000 2.352 159 H HA -0.213 4.341 4.556 -0.003 0.000 0.299 159 H C 2.503 177.790 175.328 -0.069 0.000 1.097 159 H CA 1.303 57.347 56.048 -0.008 0.000 1.311 159 H CB 0.102 29.943 29.762 0.132 0.000 1.377 159 H HN 0.189 nan 8.280 nan 0.000 0.504 160 R N 1.368 121.881 120.500 0.022 0.000 2.081 160 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 160 R C 1.959 178.252 176.300 -0.011 0.000 1.131 160 R CA 1.512 57.593 56.100 -0.032 0.000 0.960 160 R CB 0.094 30.361 30.300 -0.056 0.000 0.856 160 R HN 0.279 nan 8.270 nan 0.000 0.436 161 K N -0.999 119.373 120.400 -0.047 0.000 2.026 161 K HA -0.164 4.155 4.320 -0.003 0.000 0.208 161 K C 2.011 178.675 176.600 0.107 0.000 1.048 161 K CA 1.912 58.195 56.287 -0.007 0.000 0.929 161 K CB -0.281 32.186 32.500 -0.056 0.000 0.713 161 K HN 0.496 nan 8.250 nan 0.000 0.439 162 H N 0.256 119.396 119.070 0.116 0.000 2.353 162 H HA -0.140 4.413 4.556 -0.005 0.000 0.300 162 H C 2.426 177.807 175.328 0.088 0.000 1.090 162 H CA 1.142 57.264 56.048 0.123 0.000 1.327 162 H CB 0.123 29.994 29.762 0.180 0.000 1.383 162 H HN 0.273 nan 8.280 nan 0.000 0.508 163 Q N 1.082 120.995 119.800 0.189 0.000 2.124 163 Q HA -0.174 4.164 4.340 -0.003 0.000 0.202 163 Q C 2.452 178.500 176.000 0.079 0.000 0.977 163 Q CA 1.862 57.729 55.803 0.107 0.000 0.850 163 Q CB 0.020 28.786 28.738 0.047 0.000 0.901 163 Q HN 0.471 nan 8.270 nan 0.000 0.429 164 S N -0.500 115.242 115.700 0.071 0.000 2.447 164 S HA -0.121 4.347 4.470 -0.003 0.000 0.233 164 S C 1.259 175.896 174.600 0.062 0.000 1.006 164 S CA 1.130 59.361 58.200 0.052 0.000 0.957 164 S CB -0.115 63.109 63.200 0.039 0.000 0.773 164 S HN 0.443 nan 8.310 nan 0.000 0.507 165 E N 0.889 121.144 120.200 0.092 0.000 2.502 165 E HA 0.259 4.607 4.350 -0.003 0.000 0.194 165 E C 1.106 177.747 176.600 0.068 0.000 1.062 165 E CA 0.169 56.620 56.400 0.086 0.000 0.867 165 E CB -0.318 29.453 29.700 0.118 0.000 0.888 165 E HN 0.711 nan 8.360 nan 0.000 0.510 166 G N 2.152 110.992 108.800 0.068 0.000 2.198 166 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.257 166 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.257 166 G C -0.002 174.933 174.900 0.059 0.000 1.042 166 G CA 0.189 45.321 45.100 0.054 0.000 0.791 166 G HN 0.169 nan 8.290 nan 0.000 0.502 167 R N 0.080 120.628 120.500 0.081 0.000 2.445 167 R HA 0.691 5.029 4.340 -0.003 0.000 0.308 167 R C 0.745 177.098 176.300 0.089 0.000 0.961 167 R CA -0.019 56.121 56.100 0.066 0.000 0.862 167 R CB 1.085 31.412 30.300 0.045 0.000 1.144 167 R HN 0.606 nan 8.270 nan 0.000 0.447 168 A N 2.036 124.898 122.820 0.070 0.000 2.507 168 A HA 0.159 4.478 4.320 -0.003 0.000 0.235 168 A C -0.171 177.478 177.584 0.109 0.000 1.070 168 A CA 0.326 52.414 52.037 0.085 0.000 0.768 168 A CB 0.575 19.616 19.000 0.068 0.000 1.011 168 A HN 0.559 nan 8.150 nan 0.000 0.502 169 S N 1.162 116.957 115.700 0.158 0.000 2.511 169 S HA 0.345 4.814 4.470 -0.003 0.000 0.233 169 S C -1.679 173.095 174.600 0.290 0.000 1.104 169 S CA -0.754 57.614 58.200 0.280 0.000 1.129 169 S CB 0.172 63.709 63.200 0.563 0.000 1.159 169 S HN 0.660 nan 8.310 nan 0.000 0.451 170 D N 4.015 124.565 120.400 0.250 0.000 2.280 170 D HA 0.490 5.128 4.640 -0.003 0.000 0.243 170 D C 0.286 176.795 176.300 0.348 0.000 1.129 170 D CA 0.063 54.219 54.000 0.260 0.000 0.848 170 D CB 0.988 41.886 40.800 0.163 0.000 1.107 170 D HN 0.510 nan 8.370 nan 0.000 0.471 174 F N 3.944 123.879 119.950 -0.025 0.000 2.385 174 F HA 0.895 5.420 4.527 -0.004 0.000 0.360 174 F C 0.631 176.386 175.800 -0.075 0.000 1.122 174 F CA 0.523 58.497 58.000 -0.044 0.000 1.090 174 F CB 1.809 40.805 39.000 -0.006 0.000 1.150 174 F HN 0.737 nan 8.300 nan 0.000 0.472 175 A N 2.628 125.433 122.820 -0.025 0.000 4.616 175 A HA 0.649 4.967 4.320 -0.003 0.000 0.148 175 A C -1.094 176.309 177.584 -0.303 0.000 0.866 175 A CA -0.471 51.474 52.037 -0.152 0.000 1.392 175 A CB 1.185 20.217 19.000 0.053 0.000 2.279 175 A HN 0.607 nan 8.150 nan 0.000 1.006 176 H N -1.616 117.560 119.070 0.177 0.000 2.894 176 H HA 0.455 5.009 4.556 -0.003 0.000 0.368 176 H C 1.182 176.599 175.328 0.148 0.000 1.181 176 H CA -0.142 56.037 56.048 0.219 0.000 1.146 176 H CB 1.684 31.620 29.762 0.291 0.000 1.839 176 H HN 0.810 nan 8.280 nan 0.000 0.557 177 G N -0.136 108.803 108.800 0.231 0.000 2.421 177 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.216 177 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.216 177 G C 1.054 176.090 174.900 0.227 0.000 1.171 177 G CA 0.888 46.062 45.100 0.123 0.000 0.775 177 G HN 0.634 nan 8.290 nan 0.000 0.543 178 H N 0.311 119.591 119.070 0.351 0.000 2.307 178 H HA 0.216 4.771 4.556 -0.003 0.000 0.303 178 H C 2.946 178.599 175.328 0.541 0.000 1.073 178 H CA 1.038 57.343 56.048 0.427 0.000 1.338 178 H CB 0.034 30.002 29.762 0.344 0.000 1.389 178 H HN 0.387 nan 8.280 nan 0.000 0.503 179 A N 0.741 123.891 122.820 0.551 0.000 1.908 179 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 179 A C 2.263 180.120 177.584 0.455 0.000 1.181 179 A CA 1.460 53.755 52.037 0.431 0.000 0.627 179 A CB -0.749 18.436 19.000 0.308 0.000 0.818 179 A HN 0.336 nan 8.150 nan 0.000 0.445 180 L N -1.608 119.830 121.223 0.358 0.000 2.131 180 L HA -0.085 4.253 4.340 -0.003 0.000 0.206 180 L C 2.838 179.943 176.870 0.391 0.000 1.087 180 L CA 0.889 55.880 54.840 0.251 0.000 0.767 180 L CB -0.379 41.720 42.059 0.067 0.000 0.917 180 L HN 0.349 nan 8.230 nan 0.000 0.441 181 R N -1.202 119.587 120.500 0.481 0.000 2.096 181 R HA -0.204 4.135 4.340 -0.003 0.000 0.235 181 R C 2.255 178.954 176.300 0.665 0.000 1.127 181 R CA 1.486 57.945 56.100 0.599 0.000 0.968 181 R CB -0.403 30.267 30.300 0.616 0.000 0.861 181 R HN 0.215 nan 8.270 nan 0.000 0.440 182 Y N 0.379 121.050 120.300 0.618 0.000 2.145 182 Y HA -0.253 4.295 4.550 -0.004 0.000 0.286 182 Y C 2.020 178.182 175.900 0.436 0.000 1.145 182 Y CA 1.313 59.739 58.100 0.543 0.000 1.148 182 Y CB -0.487 38.313 38.460 0.567 0.000 0.981 182 Y HN -0.037 nan 8.280 nan 0.000 0.507 183 F N 0.167 120.430 119.950 0.520 0.000 2.095 183 F HA -0.221 4.304 4.527 -0.004 0.000 0.298 183 F C 2.348 178.371 175.800 0.371 0.000 1.104 183 F CA 1.823 60.048 58.000 0.375 0.000 1.232 183 F CB -0.879 38.275 39.000 0.257 0.000 0.987 183 F HN 0.041 nan 8.300 nan 0.000 0.475 184 A N 0.370 123.593 122.820 0.671 0.000 1.908 184 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 184 A C 2.430 180.379 177.584 0.607 0.000 1.181 184 A CA 2.008 54.362 52.037 0.529 0.000 0.627 184 A CB -1.629 17.548 19.000 0.295 0.000 0.818 184 A HN 0.536 nan 8.150 nan 0.000 0.445 185 A N 0.692 123.854 122.820 0.571 0.000 1.883 185 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 185 A C 2.163 179.675 177.584 -0.121 0.000 1.186 185 A CA 1.747 53.887 52.037 0.172 0.000 0.624 185 A CB -0.851 18.078 19.000 -0.119 0.000 0.822 185 A HN 1.020 nan 8.150 nan 0.000 0.444 186 I N -4.700 115.898 120.570 0.046 0.000 2.546 186 I HA -0.129 4.039 4.170 -0.003 0.000 0.255 186 I C 2.340 178.451 176.117 -0.010 0.000 1.163 186 I CA 0.835 62.123 61.300 -0.019 0.000 1.457 186 I CB -0.475 37.571 38.000 0.076 0.000 1.092 186 I HN 0.586 nan 8.210 nan 0.000 0.434 187 W N 4.018 125.264 121.300 -0.091 0.000 2.302 187 W HA -0.283 4.375 4.660 -0.005 0.000 0.320 187 W C 1.885 178.426 176.519 0.037 0.000 1.241 187 W CA 2.390 59.699 57.345 -0.060 0.000 1.264 187 W CB -0.493 28.973 29.460 0.009 0.000 1.154 187 W HN 0.437 nan 8.180 nan 0.000 0.483 188 F N -0.212 119.878 119.950 0.232 0.000 2.660 188 F HA 0.579 5.104 4.527 -0.004 0.000 0.302 188 F C 1.200 177.025 175.800 0.043 0.000 1.103 188 F CA 0.365 58.445 58.000 0.133 0.000 1.340 188 F CB -0.467 38.641 39.000 0.180 0.000 1.048 188 F HN 0.027 nan 8.300 nan 0.000 0.551 189 G N 0.946 109.590 108.800 -0.259 0.000 2.154 189 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.186 189 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.186 189 G C -0.040 174.675 174.900 -0.309 0.000 1.000 189 G CA -0.088 44.876 45.100 -0.226 0.000 0.664 189 G HN 0.398 nan 8.290 nan 0.000 0.513 190 L N 0.217 121.151 121.223 -0.481 0.000 2.472 190 L HA 0.535 4.873 4.340 -0.003 0.000 0.260 190 L C 1.698 178.395 176.870 -0.288 0.000 1.209 190 L CA 0.910 55.512 54.840 -0.397 0.000 0.817 190 L CB 0.366 42.131 42.059 -0.490 0.000 1.106 190 L HN 1.204 nan 8.230 nan 0.000 0.479 191 G N 0.431 109.073 108.800 -0.262 0.000 2.542 191 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.235 191 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.235 191 G C -0.717 174.030 174.900 -0.255 0.000 1.286 191 G CA -0.264 44.685 45.100 -0.251 0.000 0.904 191 G HN 1.098 nan 8.290 nan 0.000 0.577 192 V N -3.278 116.427 119.914 -0.348 0.000 2.962 192 V HA 0.879 4.997 4.120 -0.003 0.000 0.313 192 V C -0.309 175.571 176.094 -0.356 0.000 1.099 192 V CA -0.433 61.664 62.300 -0.339 0.000 0.971 192 V CB 1.879 33.482 31.823 -0.367 0.000 1.028 192 V HN 1.258 nan 8.190 nan 0.000 0.430 193 Q N 1.991 121.640 119.800 -0.252 0.000 2.241 193 Q HA 0.648 4.986 4.340 -0.003 0.000 0.254 193 Q C -0.720 175.131 176.000 -0.248 0.000 0.917 193 Q CA -0.163 55.500 55.803 -0.234 0.000 0.919 193 Q CB 1.630 30.276 28.738 -0.153 0.000 1.237 193 Q HN 0.877 nan 8.270 nan 0.000 0.434 194 K N 2.273 122.458 120.400 -0.359 0.000 2.426 194 K HA 0.340 4.658 4.320 -0.003 0.000 0.254 194 K C -1.369 175.084 176.600 -0.245 0.000 0.936 194 K CA -0.657 55.423 56.287 -0.345 0.000 0.801 194 K CB 1.151 33.325 32.500 -0.543 0.000 1.139 194 K HN 0.496 nan 8.250 nan 0.000 0.424 195 K N 3.471 123.824 120.400 -0.078 0.000 2.382 195 K HA 0.106 4.424 4.320 -0.003 0.000 0.275 195 K C -0.872 175.795 176.600 0.112 0.000 1.009 195 K CA -0.366 55.929 56.287 0.013 0.000 0.970 195 K CB 0.328 32.836 32.500 0.013 0.000 0.934 195 K HN 0.712 nan 8.250 nan 0.000 0.479 196 C N 5.049 124.445 119.300 0.161 0.000 2.540 196 C HA 0.131 4.589 4.460 -0.003 0.000 0.377 196 C C 0.999 176.053 174.990 0.106 0.000 1.274 196 C CA -0.282 58.850 59.018 0.189 0.000 1.718 196 C CB -1.003 26.825 27.740 0.146 0.000 2.391 196 C HN 0.935 nan 8.230 nan 0.000 0.565 197 E N 0.402 120.664 120.200 0.103 0.000 2.475 197 E HA 0.017 4.365 4.350 -0.003 0.000 0.205 197 E C 0.977 177.606 176.600 0.048 0.000 0.822 197 E CA 0.136 56.575 56.400 0.064 0.000 1.240 197 E CB 0.095 29.829 29.700 0.058 0.000 1.222 197 E HN 0.758 nan 8.360 nan 0.000 0.581 198 T N -0.992 113.593 114.554 0.052 0.000 2.788 198 T HA 0.224 4.572 4.350 -0.003 0.000 0.287 198 T C 1.464 176.174 174.700 0.016 0.000 1.007 198 T CA -0.473 61.645 62.100 0.030 0.000 1.005 198 T CB 0.869 69.754 68.868 0.028 0.000 1.012 198 T HN -0.024 nan 8.240 nan 0.000 0.530 199 I N 0.557 121.131 120.570 0.007 0.000 2.151 199 I HA -0.195 3.973 4.170 -0.003 0.000 0.243 199 I C 2.642 178.752 176.117 -0.011 0.000 1.080 199 I CA 1.705 63.005 61.300 -0.001 0.000 1.339 199 I CB -0.440 37.557 38.000 -0.005 0.000 1.039 199 I HN 0.685 nan 8.210 nan 0.000 0.409 200 E N 0.617 120.804 120.200 -0.021 0.000 2.107 200 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 200 E C 2.032 178.593 176.600 -0.065 0.000 0.982 200 E CA 0.833 57.208 56.400 -0.043 0.000 0.809 200 E CB -0.138 29.531 29.700 -0.052 0.000 0.756 200 E HN 0.452 nan 8.360 nan 0.000 0.459 201 E N -0.112 120.055 120.200 -0.054 0.000 2.153 201 E HA -0.108 4.240 4.350 -0.003 0.000 0.194 201 E C 1.616 178.195 176.600 -0.034 0.000 0.988 201 E CA 0.786 57.139 56.400 -0.079 0.000 0.811 201 E CB -0.001 29.717 29.700 0.030 0.000 0.746 201 E HN 0.306 nan 8.360 nan 0.000 0.466 202 I N 1.118 121.688 120.570 0.000 0.000 3.645 202 I HA -0.072 4.096 4.170 -0.003 0.000 0.300 202 I C 1.206 177.341 176.117 0.030 0.000 1.260 202 I CA -0.137 61.178 61.300 0.025 0.000 1.365 202 I CB 0.104 38.121 38.000 0.029 0.000 1.077 202 I HN 0.083 nan 8.210 nan 0.000 0.439 203 Q N 1.708 121.513 119.800 0.007 0.000 2.394 203 Q HA 0.053 4.391 4.340 -0.003 0.000 0.248 203 Q C -0.123 175.888 176.000 0.019 0.000 0.992 203 Q CA -0.231 55.572 55.803 0.000 0.000 0.888 203 Q CB 0.646 29.371 28.738 -0.022 0.000 1.257 203 Q HN 0.057 nan 8.270 nan 0.000 0.462 204 N N 1.882 120.555 118.700 -0.044 0.000 2.439 204 N HA 0.069 4.807 4.740 -0.003 0.000 0.249 204 N C 0.196 175.626 175.510 -0.132 0.000 1.003 204 N CA -0.427 52.534 53.050 -0.149 0.000 0.942 204 N CB 1.592 39.812 38.487 -0.444 0.000 1.115 204 N HN 0.618 nan 8.380 nan 0.000 0.505 205 V N 0.742 120.617 119.914 -0.064 0.000 3.623 205 V HA 0.214 4.332 4.120 -0.003 0.000 0.271 205 V C 0.331 176.383 176.094 -0.069 0.000 1.248 205 V CA -0.056 62.214 62.300 -0.051 0.000 1.156 205 V CB -0.884 30.930 31.823 -0.015 0.000 0.870 205 V HN 0.568 nan 8.190 nan 0.000 0.453 206 K N 1.455 121.778 120.400 -0.129 0.000 3.419 206 K HA -0.174 4.144 4.320 -0.003 0.000 0.272 206 K C 1.123 177.675 176.600 -0.079 0.000 0.973 206 K CA 1.028 57.214 56.287 -0.169 0.000 0.749 206 K CB -2.282 30.122 32.500 -0.159 0.000 1.403 206 K HN 0.963 nan 8.250 nan 0.000 0.456 207 S N -1.067 114.649 115.700 0.025 0.000 2.527 207 S HA 0.000 4.468 4.470 -0.003 0.000 0.222 207 S C 0.596 175.337 174.600 0.235 0.000 0.985 207 S CA 0.656 58.940 58.200 0.141 0.000 0.921 207 S CB -0.399 62.930 63.200 0.215 0.000 0.772 207 S HN 0.499 nan 8.310 nan 0.000 0.529 208 Y N -1.227 119.128 120.300 0.092 0.000 2.625 208 Y HA 0.773 5.321 4.550 -0.003 0.000 0.338 208 Y C -1.742 174.209 175.900 0.085 0.000 1.123 208 Y CA -1.716 56.451 58.100 0.111 0.000 1.046 208 Y CB 0.821 39.389 38.460 0.180 0.000 1.299 208 Y HN -0.065 nan 8.280 nan 0.000 0.464 209 D N 1.761 122.220 120.400 0.099 0.000 2.375 209 D HA 0.249 4.887 4.640 -0.003 0.000 0.259 209 D C -1.931 174.466 176.300 0.161 0.000 1.235 209 D CA 0.074 54.078 54.000 0.007 0.000 0.924 209 D CB 0.590 41.393 40.800 0.004 0.000 1.143 209 D HN 0.729 nan 8.370 nan 0.000 0.529 210 D N 3.088 123.641 120.400 0.254 0.000 2.333 210 D HA 0.078 4.716 4.640 -0.003 0.000 0.225 210 D C -0.205 176.270 176.300 0.293 0.000 1.345 210 D CA -0.282 53.888 54.000 0.284 0.000 0.971 210 D CB 1.250 42.253 40.800 0.338 0.000 1.451 210 D HN 0.089 nan 8.370 nan 0.000 0.561 211 D N 1.224 121.730 120.400 0.177 0.000 2.371 211 D HA -0.077 4.562 4.640 -0.003 0.000 0.221 211 D C 1.919 178.328 176.300 0.181 0.000 0.986 211 D CA 0.900 54.992 54.000 0.153 0.000 0.899 211 D CB 0.256 41.110 40.800 0.091 0.000 0.902 211 D HN 0.541 nan 8.370 nan 0.000 0.530 212 T N -2.386 112.295 114.554 0.212 0.000 3.113 212 T HA 0.054 4.403 4.350 -0.003 0.000 0.256 212 T C 0.848 175.694 174.700 0.244 0.000 1.131 212 T CA -0.048 62.191 62.100 0.232 0.000 1.074 212 T CB 0.097 69.128 68.868 0.272 0.000 0.944 212 T HN -0.187 nan 8.240 nan 0.000 0.516 213 V N 3.735 123.801 119.914 0.255 0.000 2.294 213 V HA 0.370 4.488 4.120 -0.003 0.000 0.272 213 V C -2.436 173.804 176.094 0.243 0.000 1.027 213 V CA -2.245 60.155 62.300 0.167 0.000 0.823 213 V CB 0.792 32.684 31.823 0.115 0.000 1.030 213 V HN 0.230 nan 8.190 nan 0.000 0.457 214 P HA 0.006 nan 4.420 nan 0.000 0.264 214 P C -0.633 176.801 177.300 0.223 0.000 1.193 214 P CA 0.063 63.264 63.100 0.169 0.000 0.763 214 P CB 0.182 31.930 31.700 0.081 0.000 0.810 215 Y N 4.027 124.430 120.300 0.173 0.000 2.425 215 Y HA 0.232 4.781 4.550 -0.003 0.000 0.331 215 Y C -0.250 175.694 175.900 0.074 0.000 1.157 215 Y CA 0.064 58.265 58.100 0.168 0.000 1.372 215 Y CB 0.561 39.100 38.460 0.133 0.000 1.253 215 Y HN 0.080 nan 8.280 nan 0.000 0.536 216 V N 7.777 127.342 119.914 -0.582 0.000 2.328 216 V HA 0.207 4.326 4.120 -0.003 0.000 0.278 216 V C -0.263 175.448 176.094 -0.639 0.000 1.021 216 V CA -1.198 60.844 62.300 -0.431 0.000 0.838 216 V CB 1.054 32.708 31.823 -0.282 0.000 0.999 216 V HN 0.664 nan 8.190 nan 0.000 0.447 217 K N 5.756 125.999 120.400 -0.262 0.000 2.316 217 K HA 0.423 4.741 4.320 -0.003 0.000 0.289 217 K C -0.530 176.029 176.600 -0.069 0.000 1.070 217 K CA -0.414 55.832 56.287 -0.068 0.000 0.928 217 K CB 0.407 32.985 32.500 0.130 0.000 1.039 217 K HN 0.604 nan 8.250 nan 0.000 0.480 218 L N 4.475 125.659 121.223 -0.064 0.000 2.397 218 L HA 0.108 4.447 4.340 -0.003 0.000 0.271 218 L C 1.264 178.147 176.870 0.022 0.000 1.148 218 L CA -0.079 54.745 54.840 -0.027 0.000 0.825 218 L CB 1.062 43.116 42.059 -0.009 0.000 1.117 218 L HN 0.793 nan 8.230 nan 0.000 0.456 219 E N 0.836 121.049 120.200 0.022 0.000 2.216 219 E HA 0.010 4.358 4.350 -0.003 0.000 0.192 219 E C 0.176 176.812 176.600 0.060 0.000 0.973 219 E CA 0.436 56.856 56.400 0.034 0.000 0.851 219 E CB 0.647 30.354 29.700 0.013 0.000 0.804 219 E HN 0.724 nan 8.360 nan 0.000 0.477 220 S N -0.473 115.268 115.700 0.069 0.000 2.607 220 S HA 0.533 5.001 4.470 -0.003 0.000 0.273 220 S C -1.070 173.626 174.600 0.160 0.000 1.148 220 S CA -1.053 57.201 58.200 0.089 0.000 0.833 220 S CB 1.295 64.492 63.200 -0.004 0.000 1.130 220 S HN 0.221 nan 8.310 nan 0.000 0.470 221 Y N -0.829 119.469 120.300 -0.004 0.000 2.669 221 Y HA 0.829 5.376 4.550 -0.004 0.000 0.335 221 Y C -0.740 175.169 175.900 0.015 0.000 1.116 221 Y CA -1.399 56.699 58.100 -0.004 0.000 1.081 221 Y CB 0.917 39.383 38.460 0.010 0.000 1.297 221 Y HN 0.809 nan 8.280 nan 0.000 0.484 222 R N 0.731 121.300 120.500 0.116 0.000 2.664 222 R HA 0.513 4.851 4.340 -0.003 0.000 0.286 222 R C -1.476 174.957 176.300 0.222 0.000 0.967 222 R CA -0.988 55.113 56.100 0.001 0.000 0.933 222 R CB 1.727 32.008 30.300 -0.032 0.000 1.146 222 R HN 1.048 nan 8.270 nan 0.000 0.468 223 H N -0.440 118.678 119.070 0.080 0.000 3.016 223 H HA 0.458 5.012 4.556 -0.003 0.000 0.362 223 H C -1.194 174.201 175.328 0.112 0.000 1.233 223 H CA -0.926 55.273 56.048 0.253 0.000 1.124 223 H CB 0.973 30.909 29.762 0.289 0.000 1.850 223 H HN 0.278 nan 8.280 nan 0.000 0.549 224 L N 1.420 122.778 121.223 0.225 0.000 2.416 224 L HA 0.401 4.739 4.340 -0.003 0.000 0.262 224 L C 0.670 177.668 176.870 0.212 0.000 1.093 224 L CA -0.885 53.944 54.840 -0.018 0.000 0.801 224 L CB 1.726 43.616 42.059 -0.281 0.000 1.191 224 L HN 0.800 nan 8.230 nan 0.000 0.459 225 V N -3.942 116.020 119.914 0.079 0.000 3.337 225 V HA 0.460 4.578 4.120 -0.003 0.000 0.307 225 V C -0.425 175.725 176.094 0.093 0.000 1.505 225 V CA -0.100 62.285 62.300 0.143 0.000 1.072 225 V CB 0.557 32.435 31.823 0.092 0.000 0.929 225 V HN 0.792 nan 8.190 nan 0.000 0.455 226 D N 0.161 120.580 120.400 0.033 0.000 2.692 226 D HA 0.249 4.888 4.640 -0.003 0.000 0.290 226 D C -1.231 174.935 176.300 -0.223 0.000 1.281 226 D CA -0.512 53.472 54.000 -0.027 0.000 0.804 226 D CB 1.950 42.699 40.800 -0.084 0.000 1.331 226 D HN 0.053 nan 8.370 nan 0.000 0.432 227 N N 1.152 119.631 118.700 -0.368 0.000 2.452 227 N HA 0.126 4.864 4.740 -0.003 0.000 0.266 227 N C -1.555 173.444 175.510 -0.852 0.000 1.209 227 N CA -0.935 51.550 53.050 -0.942 0.000 0.929 227 N CB 1.063 39.248 38.487 -0.502 0.000 1.063 227 N HN 0.155 nan 8.380 nan 0.000 0.472 228 P HA 0.090 nan 4.420 nan 0.000 0.236 228 P C -0.394 176.308 177.300 -0.997 0.000 1.177 228 P CA 0.148 62.594 63.100 -1.090 0.000 0.773 228 P CB -0.129 30.721 31.700 -1.417 0.000 0.878 229 C N -1.307 117.558 119.300 -0.724 0.000 4.484 229 C HA -0.137 4.321 4.460 -0.003 0.000 0.308 229 C C -0.038 174.910 174.990 -0.070 0.000 1.291 229 C CA -0.323 58.501 59.018 -0.323 0.000 2.078 229 C CB -3.521 24.099 27.740 -0.200 0.000 1.257 229 C HN 0.153 nan 8.230 nan 0.000 0.736 230 F N 0.039 119.923 119.950 -0.111 0.000 2.507 230 F HA 0.841 5.366 4.527 -0.003 0.000 0.327 230 F C 0.444 176.237 175.800 -0.012 0.000 1.068 230 F CA -1.619 56.355 58.000 -0.044 0.000 0.965 230 F CB 0.797 39.787 39.000 -0.017 0.000 1.192 230 F HN 0.005 nan 8.300 nan 0.000 0.476 231 L N 3.026 124.361 121.223 0.187 0.000 2.346 231 L HA 0.722 5.060 4.340 -0.003 0.000 0.274 231 L C -1.353 175.544 176.870 0.044 0.000 1.007 231 L CA -1.031 53.862 54.840 0.089 0.000 0.818 231 L CB 2.213 44.295 42.059 0.039 0.000 1.284 231 L HN 0.425 nan 8.230 nan 0.000 0.424 232 L N 2.465 123.707 121.223 0.033 0.000 2.753 232 L HA 0.405 4.743 4.340 -0.003 0.000 0.259 232 L C -0.898 175.961 176.870 -0.020 0.000 0.958 232 L CA -0.189 54.645 54.840 -0.010 0.000 0.955 232 L CB 1.310 43.370 42.059 0.001 0.000 1.317 232 L HN 0.448 nan 8.230 nan 0.000 0.436 233 D N 2.784 123.167 120.400 -0.029 0.000 2.361 233 D HA 0.362 5.001 4.640 -0.003 0.000 0.239 233 D C 0.254 176.524 176.300 -0.049 0.000 1.200 233 D CA 0.374 54.360 54.000 -0.023 0.000 0.915 233 D CB 1.277 42.072 40.800 -0.009 0.000 1.170 233 D HN 0.758 nan 8.370 nan 0.000 0.444 234 A N -0.074 122.722 122.820 -0.039 0.000 2.546 234 A HA 0.406 4.724 4.320 -0.003 0.000 0.243 234 A C 1.368 178.937 177.584 -0.025 0.000 1.063 234 A CA 0.689 52.689 52.037 -0.063 0.000 0.757 234 A CB -0.256 18.752 19.000 0.013 0.000 0.991 234 A HN 0.791 nan 8.150 nan 0.000 0.503 235 G N 1.680 110.450 108.800 -0.050 0.000 2.179 235 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.260 235 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.260 235 G C 0.892 175.761 174.900 -0.052 0.000 0.977 235 G CA 0.582 45.669 45.100 -0.021 0.000 0.641 235 G HN 1.975 nan 8.290 nan 0.000 0.533 236 G N -0.461 108.294 108.800 -0.075 0.000 2.527 236 G HA2 0.557 4.515 3.960 -0.003 0.000 0.248 236 G HA3 0.557 4.515 3.960 -0.003 0.000 0.248 236 G C -0.152 174.668 174.900 -0.132 0.000 1.231 236 G CA -0.354 44.694 45.100 -0.088 0.000 0.838 236 G HN 0.714 nan 8.290 nan 0.000 0.570 237 I N 1.251 121.737 120.570 -0.141 0.000 2.447 237 I HA 0.468 4.636 4.170 -0.003 0.000 0.287 237 I C 0.635 176.637 176.117 -0.192 0.000 1.023 237 I CA -0.614 60.575 61.300 -0.185 0.000 1.083 237 I CB 2.145 40.041 38.000 -0.172 0.000 1.245 237 I HN 0.613 nan 8.210 nan 0.000 0.434 238 G N 4.821 113.491 108.800 -0.217 0.000 2.568 238 G HA2 0.748 4.706 3.960 -0.003 0.000 0.313 238 G HA3 0.748 4.706 3.960 -0.003 0.000 0.313 238 G C -1.332 173.417 174.900 -0.251 0.000 1.227 238 G CA -0.531 44.430 45.100 -0.232 0.000 0.979 238 G HN 0.302 nan 8.290 nan 0.000 0.486 239 V N 0.745 120.497 119.914 -0.269 0.000 2.577 239 V HA 0.464 4.582 4.120 -0.003 0.000 0.303 239 V C -0.451 175.432 176.094 -0.351 0.000 1.042 239 V CA -0.483 61.650 62.300 -0.278 0.000 0.872 239 V CB 1.442 33.127 31.823 -0.229 0.000 0.998 239 V HN 0.585 nan 8.190 nan 0.000 0.423 240 L N 3.598 124.537 121.223 -0.475 0.000 2.346 240 L HA 0.844 5.183 4.340 -0.003 0.000 0.276 240 L C 0.244 176.768 176.870 -0.576 0.000 1.006 240 L CA 0.125 54.523 54.840 -0.737 0.000 0.817 240 L CB 2.007 43.156 42.059 -1.516 0.000 1.272 240 L HN 0.761 nan 8.230 nan 0.000 0.421 241 S N 0.906 116.394 115.700 -0.354 0.000 3.888 241 S HA 0.660 5.128 4.470 -0.003 0.000 0.307 241 S C -1.928 172.416 174.600 -0.427 0.000 1.122 241 S CA -0.331 57.689 58.200 -0.300 0.000 1.197 241 S CB 0.913 64.033 63.200 -0.132 0.000 1.533 241 S HN 0.377 nan 8.310 nan 0.000 0.696 242 Y N 0.292 120.652 120.300 0.100 0.000 2.544 242 Y HA 0.720 5.270 4.550 0.001 0.000 0.342 242 Y C 0.042 175.904 175.900 -0.063 0.000 1.062 242 Y CA -0.685 57.453 58.100 0.063 0.000 1.023 242 Y CB 1.645 40.138 38.460 0.054 0.000 1.308 242 Y HN 0.764 nan 8.280 nan 0.000 0.457 243 A N 0.414 123.270 122.820 0.059 0.000 2.340 243 A HA 0.515 4.833 4.320 -0.003 0.000 0.268 243 A C -0.332 177.194 177.584 -0.097 0.000 1.100 243 A CA -0.342 51.580 52.037 -0.192 0.000 0.803 243 A CB -0.539 18.257 19.000 -0.339 0.000 1.043 243 A HN 1.111 nan 8.150 nan 0.000 0.488 244 H N 0.599 119.700 119.070 0.053 0.000 2.791 244 H HA -0.166 4.388 4.556 -0.004 0.000 0.302 244 H C 0.149 175.584 175.328 0.178 0.000 1.198 244 H CA 0.885 56.999 56.048 0.110 0.000 1.145 244 H CB -2.159 27.656 29.762 0.089 0.000 1.385 244 H HN 0.951 nan 8.280 nan 0.000 0.409 245 H N -2.285 116.853 119.070 0.114 0.000 2.776 245 H HA -0.194 4.365 4.556 0.006 0.000 0.300 245 H C 0.279 175.620 175.328 0.023 0.000 1.161 245 H CA 1.094 57.181 56.048 0.064 0.000 1.147 245 H CB -0.954 28.837 29.762 0.048 0.000 1.366 245 H HN 0.575 nan 8.280 nan 0.000 0.397 246 N N 0.809 119.577 118.700 0.113 0.000 2.479 246 N HA 0.110 4.849 4.740 -0.003 0.000 0.261 246 N C 1.121 176.597 175.510 -0.058 0.000 0.979 246 N CA -0.673 52.406 53.050 0.048 0.000 0.930 246 N CB 0.390 38.948 38.487 0.118 0.000 1.172 246 N HN -0.017 nan 8.380 nan 0.000 0.499 247 I N 1.320 121.734 120.570 -0.260 0.000 2.530 247 I HA -0.170 3.998 4.170 -0.003 0.000 0.257 247 I C 0.678 176.750 176.117 -0.075 0.000 1.179 247 I CA 0.991 62.002 61.300 -0.481 0.000 1.440 247 I CB -0.470 37.284 38.000 -0.410 0.000 1.087 247 I HN 0.519 nan 8.210 nan 0.000 0.440 248 D N 1.041 121.429 120.400 -0.020 0.000 2.363 248 D HA -0.038 4.600 4.640 -0.003 0.000 0.226 248 D C 0.514 176.854 176.300 0.066 0.000 1.020 248 D CA 0.467 54.476 54.000 0.015 0.000 0.892 248 D CB 0.069 40.869 40.800 -0.000 0.000 0.900 248 D HN 0.492 nan 8.370 nan 0.000 0.531 249 E N 1.476 121.762 120.200 0.144 0.000 3.588 249 E HA 0.156 4.504 4.350 -0.003 0.000 0.213 249 E C -2.441 174.287 176.600 0.214 0.000 1.168 249 E CA -1.636 54.859 56.400 0.158 0.000 1.254 249 E CB 1.184 30.987 29.700 0.171 0.000 1.302 249 E HN 0.118 nan 8.360 nan 0.000 0.429 250 P HA 0.072 nan 4.420 nan 0.000 0.268 250 P C -0.654 176.739 177.300 0.154 0.000 1.205 250 P CA 0.174 63.295 63.100 0.035 0.000 0.771 250 P CB 1.304 32.746 31.700 -0.430 0.000 0.858 251 A N 2.886 125.844 122.820 0.230 0.000 2.587 251 A HA 0.615 4.933 4.320 -0.003 0.000 0.293 251 A C -1.487 176.107 177.584 0.017 0.000 1.087 251 A CA -0.780 51.334 52.037 0.128 0.000 0.692 251 A CB 1.196 20.197 19.000 0.000 0.000 1.291 251 A HN 0.517 nan 8.150 nan 0.000 0.407 252 L N 0.426 121.487 121.223 -0.270 0.000 2.289 252 L HA 0.721 5.059 4.340 -0.003 0.000 0.285 252 L C 0.042 176.701 176.870 -0.352 0.000 1.049 252 L CA -0.154 54.418 54.840 -0.447 0.000 0.804 252 L CB 1.304 42.800 42.059 -0.939 0.000 1.195 252 L HN 0.726 nan 8.230 nan 0.000 0.428 253 E N 3.945 123.965 120.200 -0.301 0.000 2.129 253 E HA 0.159 4.507 4.350 -0.003 0.000 0.283 253 E C 0.406 176.859 176.600 -0.245 0.000 1.080 253 E CA 0.249 56.506 56.400 -0.238 0.000 0.867 253 E CB 0.555 30.129 29.700 -0.211 0.000 1.056 253 E HN 0.777 nan 8.360 nan 0.000 0.404 254 L N 3.352 124.446 121.223 -0.214 0.000 2.275 254 L HA -0.084 4.254 4.340 -0.003 0.000 0.215 254 L C 1.759 178.529 176.870 -0.168 0.000 1.119 254 L CA 1.155 55.876 54.840 -0.199 0.000 0.790 254 L CB -0.256 41.706 42.059 -0.160 0.000 0.919 254 L HN 0.635 nan 8.230 nan 0.000 0.443 255 A N -0.181 122.556 122.820 -0.139 0.000 2.238 255 A HA 0.332 4.650 4.320 -0.003 0.000 0.208 255 A C 1.629 179.131 177.584 -0.136 0.000 1.177 255 A CA 0.637 52.613 52.037 -0.101 0.000 0.804 255 A CB -0.664 18.330 19.000 -0.010 0.000 0.823 255 A HN 0.466 nan 8.150 nan 0.000 0.482 256 G N 0.741 109.430 108.800 -0.184 0.000 2.634 256 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.309 256 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.309 256 G C -0.827 173.938 174.900 -0.225 0.000 1.265 256 G CA 0.494 45.469 45.100 -0.208 0.000 0.998 256 G HN 0.404 nan 8.290 nan 0.000 0.551 257 P HA 0.192 nan 4.420 nan 0.000 0.249 257 P C 0.581 177.483 177.300 -0.663 0.000 1.229 257 P CA 0.195 63.075 63.100 -0.367 0.000 0.788 257 P CB 0.035 31.542 31.700 -0.322 0.000 1.072 258 F N 3.111 122.619 119.950 -0.738 0.000 2.538 258 F HA 0.239 4.764 4.527 -0.002 0.000 0.371 258 F C 0.143 175.695 175.800 -0.413 0.000 1.087 258 F CA -0.063 57.441 58.000 -0.827 0.000 1.250 258 F CB 0.557 39.273 39.000 -0.475 0.000 1.110 258 F HN -0.213 nan 8.300 nan 0.000 0.570 259 V N 1.986 121.265 119.914 -1.059 0.000 2.925 259 V HA 0.572 4.690 4.120 -0.003 0.000 0.311 259 V C -0.360 175.220 176.094 -0.857 0.000 1.104 259 V CA -1.038 60.883 62.300 -0.632 0.000 0.954 259 V CB 1.208 32.886 31.823 -0.241 0.000 1.022 259 V HN 0.740 nan 8.190 nan 0.000 0.427 260 S N 3.744 119.197 115.700 -0.413 0.000 2.549 260 S HA 0.402 4.870 4.470 -0.003 0.000 0.283 260 S C -2.229 172.287 174.600 -0.139 0.000 1.320 260 S CA -0.208 57.873 58.200 -0.199 0.000 1.058 260 S CB 0.128 63.327 63.200 -0.002 0.000 0.882 260 S HN 0.861 nan 8.310 nan 0.000 0.498 261 P HA 0.169 nan 4.420 nan 0.000 0.265 261 P C -2.105 175.174 177.300 -0.035 0.000 1.193 261 P CA -0.904 62.162 63.100 -0.056 0.000 0.765 261 P CB -0.418 31.266 31.700 -0.025 0.000 0.823 262 P HA 0.110 nan 4.420 nan 0.000 0.272 262 P C -0.596 176.697 177.300 -0.012 0.000 1.230 262 P CA -0.343 62.745 63.100 -0.020 0.000 0.788 262 P CB 1.049 32.738 31.700 -0.019 0.000 0.949 263 E N 0.000 120.196 120.200 -0.006 0.000 2.725 263 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 263 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 263 E CB 0.000 29.701 29.700 0.001 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440